Publishing House SB RAS:

Publishing House SB RAS:

Address of the Publishing House SB RAS:
Morskoy pr. 2, 630090 Novosibirsk, Russia



Advanced Search

Contemporary Problems of Ecology

2013 year, number 6

9441.
Characterization of the Communities of Microorganisms from Lake Baikal Developing on a Steel Plate and in Natural Water Surrounding This Substrate

V. V. MALNIK1, V. V. PARFENOVA1, A. N. SUTURIN1, O. A. TIMOSHKIN1, N. S. PAVLOVSKAYA2
1Limnological Institute, SB RAS, 664033, Irkutsk, Ulan-Batorskaya str., 3
2Siberian Institute of Physiology and Biochemistry of Plants, SB RAS, 664033, Irkutsk, Lermontov str., 132
Keywords: biofilm, Lake Baikal, microorganisms, 16S rRNA, RNA-polymerase, rpoC gene, cloning

Abstract >>
Analysis of the microbial community developing on a plate made of stainless steel is presented. The sample was analyzed for the rpoC gene from this plate. Identification of dominant species (clones) of the biofilm was performed using molecular cloning and determination of the nucleotide sequence of the region of 16S rRNA gene. A comparison between the activities of the microorganisms of the plankton way of life and those adherent in the biofilm is presented. It was discovered that 7 of 19 treated sequences (37 %) belonged to the Sphingobacteria group. Analysis of nucleotide sequences of the 16S rRNA gene, cloned from natural biofilm samples from Lake Baikal, revealed a broad variety of microorganisms incorporated in the biofilm. The following taxonomic groups were revealed among them: sphingobacteria, α-proteobacteria, cyanobacteria, verrucomicrobia, bacilli, γ-proteobacteria, flavobacteria and β-proteobacteria. The analysis of this kind has been performed for Lake Baikal for the first time.



9442.
Dynamic Trends in the Biological System of Turbellarians in Water Bodies Adjacent to Lake Baikal ( Phagocata sibirica) in Response to Stress Impact: a Model of Associated Bistable Oscillators

A.A. Klyuchevskaya
a:2:{s:4:"TEXT";s:181:"Research Institute of Biology, Federal State Budgetary Educationаl Institution of Higher Professionаl Education “Irkutsk State University”, 664003 Irkutsk, 3 Lenin St., P. O. Box 24";s:4:"TYPE";s:4:"text";}
Keywords: system, Turbellaria, homeostasis, adaptation, phototaxis, synchronization

Abstract >>
Experimental investigation of the behavior of turbellarians in water bodies located in the basin of Lake Baikal (Phagocata sibirica (Zabussov, 1903)) in response to the impact of light, toxic substances and combined effect of these factors allowed us to determine specific features in the behavior of the biosystem under the conditions of impact beyond the homeostasis. It has been determined that under the impact of light of increasing intensity, the system demonstrates oscillatory behavior of turbulent type with the effects of synchronization and desynchronization. Analysis of experimental results within the framework of non-linear dynamic systems theory has indicated that the behavior of turbellarian system is conformant with the model of associated bistable oscillators, which are synchronized by the internal system noise.



9443.
Fish in the Tributaries of the Novosibirsk Water Reservoir

E. A. INTERESOVA, I. N. BOGOMOLOVA
Institute of Animal Systematics and Ecology, SB RAS, 630091, Novosibirsk, Frunze str., 11
Keywords: fish population, ichthyofauna, introduced species, small rivers, Novosibirsk water reservoir

Abstract >>
Data on the species composition of fish population in the tributaries of the Novosibirsk water reservoir are presented. The structure of fish communities and environmental factors determining it are revealed. A connection between the non-uniformity of fish communities with the depth and length of rivers, relief, flow velocity, the area of flood-plain and estuarial zone, the presence of riffles and the order of influx was analyzed.



9444.
Allozyme Variability of the Common Shrew Sorex araneus in Western Siberia

O. N. ZHIGILEVA, Z. V. SHEIKINA, N. A. MALKOVA
Tyumen State University, 625003, Tyumen, Semakov str., 10
Keywords: Sorex araneus, genetic variability, allozymes, Western Siberia, chromosome races

Abstract >>
Allozyme variability of the common shrew Sorex araneus in Western Siberia was studied. The low level of genetic variability and the lack of significant differences in performance polymorphism of populations living in the taiga, subtaiga and forest-steppe regions were revealed. The high level of genetic differentiation of populations belonging to the adjacent chromosomal races – Novosibirsk and Serov ( FST = 0.3) was shown.



9445.
Body Size and Shape Variation in Ground Beetle Carabus aeruginosus F.-W., 1822 (Coleoptera, Carabidae)

R. A. SUKHODOLSKAYA1, N. I. EREMEEVA2
a:2:{s:4:"TEXT";s:250:"1State Budgetary Establishment Research Institute for Problems of Ecology and Mineral Wealth Use of Tatarstan Academy of Sciences, 420087 Kazan, Daurskaya str., 28
2Kemerovo State University, 650041 Kemerovo, Krasnаya str., 6";s:4:"TYPE";s:4:"html";}
Keywords: morphometric variation, carabids, size and shape sex dimorphism, environmental factors, multivariate anаlysis

Abstract >>
We studied the variation of morphometric traits in Ground Beetle Carabus aeruginosus F.-W. Beetles were sampled in Kemerovo region in the gradient of urbanization: the city, its suburbs and natural biotopes outside the city. We used General Linear Models, Principal Component Analysis and Multidimensional Scaling to show that all environmental factors (anthropogenic disturbance, vegetation of biotope) contributed significantly into the size variation of the beetles. Females and males reacted in different ways to the environmental factors. These phenomena lead to the different values of size sex dimorphism (SSD). Factors “City” and “Suburbs” decreased the value on SSD in the species investigated, but factor “Meadows” increased SSD. Our results indicated shape sex dimorphism (ShSD) in Carabus aeruginosus as well.



9446.
The Lime Leafminer Phyllonorycter issikii in Western Siberia: Some Ecological Characteristics of the Population of the Recent Invader

N. I. KIRICHENKO
V. N. Sukachev Institute of Forest SB RAS, 660036, Krasnoyarsk, Akademgorodok
nkirichenko@yahoo.com
Keywords: Lime leafminer Phyllonorycter issikii, invasion, Western Siberia, Novosibirsk, host colonization, mortality, parasitoids

Abstract >>
Detection of the invasive lime leafminer Phyllonorycter isskii in Novosibirsk in 2008–2009 is reported. The pest mines were found on small-leaved lime Tilia cordata and Siberian lime Tilia sibirica , but not on Amur lime T. amurensis , the usual host of the moth. T. cordata carried 2–3 times more mines than T. sibirica . On both hosts, parasitism of matured larvae and pupae did not exceed 7 %. Lack of control by local parasitoids may give the pest an opportunity to increase population density and to spread further in Western Siberia.



9447.
Ornithofauna of the Forest-Tundra and Ecotone Effect in the Regions of West Siberia Adjacent to the Urals

V. N. RYZHANOVSKY
Institute of Plant and Animal Ecology, UrB RAS, 620144, Ekaterinburg, 8 marta str., 202
ryzhanovsky@ecology.uran.ru
Keywords: forest-tundra, ecotone, birds, abundance

Abstract >>
The applicability of the notion of ecotone to the ornithofauna of forest-tundra near the Ob river is considered. Within the left-bank territory of the Ob, from the flood-plain and the Ob Bay to the Polar Urals and the eastern coast of the Baydarata Bay, from northern taiga to shrubby tundra, nesting of 177 bird species was proved by 2009. Nested avifauna of forest-tundra at the latitude of the Polar circle includes 140 species. For the northern extreme end of the taiga (64–65° n. l.), nesting of 151 species is known; for the shrubby tundra of Middle Yamal (68–69° n. l.), nesting of 73 species was established. The taiga-related species penetrate into the southern forest-tundra through flood-plain forests and the taiga islands of the placore, into the middle and northern forest-tundra only through flood-plain forests gradually loosing a part of the listed composition. Enrichment of the fauna of forest-tundra by the birds of tundra occurs at the placore: in the regions of tundras, tundra-like bogs and in depressions of forest-tundra lakes. The abundance of birds in the main biotopes in forest-tundra is somewhat lower than in northern taiga, and higher than in southern tundra. It is created by birds with large ranges. Open woodlands of the placore that distinguish forest-tundra from taiga and tundras for the majority of birds are the tundra, but richer in invertebrates due to the developed shrub stratum. At present, the forest-tundra does not have its own avifauna. It is likely to be forming because the species diversity of nesting birds increases, and the species having the maximum of population density in forest-tundra have appeared. However, at present there is no pronounced cumulative effect of faunas superposition.



9448.
Spatial Structure and Dynamics of the Populoation of Reindeer (Rangifer tarandus valentinae (Flerov, 1933)) in the Central Part of the Western Sayan

M. G. BONDAR1, V. V. VINOGRADOV2
a:2:{s:4:"TEXT";s:216:"1National Part “Shushenskiy Bor”, 662710, Krasnoyarsk Region, Shushenskoe пос, Lugovaya str., 9
2V.P. Astafyev Krasnoyarsk State Pedagogical University, 660049, Krasnoyarsk, Lebedeva str., 89";s:4:"TYPE";s:4:"html";}
Keywords: Rangifer tarandus valentinae, Sayan population, number dynamics, migrations, limiting factors

Abstract >>
The spatial arrangement and the dynamics of the number of forest reindeer in the central part of the Western Sayan during the period from 2004 to 2012 is considered. The territorial positions of sub-population groupings of reindeer, their migrations, sex and age structure, the effect of abiotic and anthropogenic factors are considered.



9449.
Comparison of Zoobenthos and Zooperiphyton in Large and Medium Rivers

T. A. SHARAPOVA1, E. S. BABUSHKIN2
1Institute of the Problems of North Development, SB RAS, 625003, Tyumen, p.o.box 2774
2State Natural Reserve Yuganskiy, 628458, Tyumen Region, Ugut
Keywords: zoobenthos, zooperiphyton, number, biomass, rivers, West Siberia

Abstract >>
The results of the investigation of zoobenthos and zooperiphyton in two rivers in the basin of the middle reach of the Ob River are presented. Comparative analysis of two ecological groups of hydrocoles in zoobenthos and zooperiphyton showed differences in their taxonomic composition and dominating complexes. The similarities in total abundance and biomass of zoobenthos and zooperiphyton in a large river were detected, and higher values of the quantitative development of zooperiphyton in the medium river were observed.



The journal "Ateroskleroz"

2013 year, number 2

9450.
CARDIOTONIC PROPERTIES OF HIGH DENSITY LIPOPROTEINS

L.E. Panin, A.R. Kolpakov, R.A. Knyazev, N.I. Tsirelnikov
Keywords: изолированное сердце, адреналин, дигиталис, липопротеины высокой плотности, кардиотоническое действие, isolated rat heart, high density lipoproteins, adrenalin, cardiotonic action, digitalis

Abstract >>
The ability of rat plasma high density lipoproteins (HDLs) to increase the frequency and amplitude of isolated rat heart contraction without considerable increase of oxygen consumption was revealed in Langendorf model. 30 min perfusion of solution with adrenalin in the regime of recirculation diminished the contractility of myocardium and increased heart oxygen consumption. The addition of HDLs in the perfusion solution protected the heart from the negative adrenalin action. The established inotropic effects of HDLs may have various mechanisms and make high density lipoproteins pоssible candidates for the endogenous digitalis-like compounds.



9451.
Novel ultrasonic marker of the thickness of premesenterial fat: the relationship with metabolic indicators and risk factors of cardiovascular diseases

A.N. Ryabikov, Z.Z. Guliev, S.K. Malyutina, Yu.I. Ragino
Keywords: ожирение, подкожный жир, премезентериальный жир, ультразвуковое исследование, метаболические факторы, факторы риска сердечно-сосудистых заболеваний, популяция, obesity, subcutaneous fat, premresenteric fat, ultrasound examination, metabolic factors, risk factors of cardiovascular diseases, population

Abstract >>
The aim of present analysis was to investigate the correlations between the ultrasound parameters of subcutaneous and premesenteric fat and cardiovascular risk factors, anthropometric and biochemical parameters and behavioral characteristics in a population sample. The object of the study was a random population-based family sample in Octyabrsky district of Novosibirsk (324 men and women aged 18–64 years old). Ultrasound examination of heart, vessels and abdomen was conducted, the thickness of subcutaneous (SF) and premesenteric (PF) fat was measured in every second subject, totally in 163 subjects. In studied population sample of men and women aged 25-64 the value of ultrasonic PF and SF thickness strongly correlated between themselves and were associated with the anthropometric parameters (body mass index, waist-hip ratio, skinfold thickness) measured by standard methods. Ultrasonic indicator of PF thickness positively correlated with the level of blood pressure, proatherogenic lipid parameters (total cholesterol, triglycerides, LDL-choleaterol), blood glucose and plasma insulin levels and was inversely related to the level of HDL- cholesterol. Ultrasonic indicator of SF thickness was similarly correlated with blood pressure and insulin level, but in contrast to the thickness of the PF was not associated with the lipid parameters and blood glucose level.



9452.
CLINICAL AND LABORATORY ASSOCIATIONS OF FAS-DEPENDANT APOPTOSIS IN PATIENTS WITH ACUTE AND CHRONIC CORONARY HEART DISEASE

A.S. Yakovleva, O.A. Mirolyubova
Keywords: ишемическая болезнь сердца, факторы риска, Fas-опосредованный апоптоз, coronary heart disease, risk factors, Fas-dependant apoptosis

Abstract >>
Aim. To assess an activity of Fas-dependant apoptosis and its links with classical risk factors in patients (pts.) with acute and chronic coronary heart disease (CHD). Material and methods. We scrutinized 126 pts. with CHD: 84 pts. (1st group) - on 10–14th days of myocardial infarction (MI) and 42 pts. (2 nd group) with stable CHD. Control group consisted of 77 volunteers without CHD and metabolic syndrome (MS). Serum levels of apoptosis activator sFasL and its inhibitor sFas were measured by ELISA. SPSS for Windows 19.0 was used. Results. The frequency of classical risk factors in 1st and 2nd groups did not differ significantly, both sFas (37.8±24.4 vs. 22.1±9.3 ng/ml, p = 0.021) and sFasL (86.2±24.5 vs. 63.8±22.7 pg/ml, p < 0.001) levels being higher in 2nd group. Besides biomarkers concentrations were higher in 2nd group than in controls. In the whole cohort of CHD pts. we revealed correlations between sFas level and age (ρS = 0.330, p = 0.001), sFas and CC (ρ = –0.591, р < 0.001) and МВ-CC (ρ = –0.484, р < 0.001) levels. The level of sFasL correlated with HDL-С level (ρS = 0.329, p = 0.017) and was higher in arterial hypertension (79.8±31.2 vs. 60.1±24.1 pg/ml, p < 0.001). In the 1st group sFas/sFasL ratio was lower in pts. with full-component MS than in those with 3 components (204.7±43.8 vs. 464.4±196.4, p = 0.024), sFasL level being higher in DM/hyperglycemia. In the same group the number of coronary lesions appeared to be sFasL level predictor (β = 0.28, р = 0.016): F(2,65) = 496, p = 0.001. The pts. survived MI were characterized with higher sFasL level: 85.6±25.4 vs. 73.3±31.4 pg/ml ( p = 0.001). The concentration of sFasL (ρS = –0.362, p < 0.001) and sFas/sFasL (ρS = –0.341, p = 0.007) correlated with post-infarction period duration. Conclusion. Pts. with CHD had higher sFas и sFasL levels in comparison with controls. An activity of Fas-dependant apoptosis was associated with MS, survived MI and coronary lesions confirming its role in CHD development. The levels of sFas and sFasL depended on post-infarction period duration that may be of great significance as to prevent repeated coronary events.



9453.
ASSOCIATION OF ARTERIAL STIFFNESS WITH COMPONENTS OF METABOLIC SYNDROME

A.A. Kuznetsov, K.N. Khristoforov, A.V. Sukhanov, Yu.I. Ragino, M.V. Ivanova, S.N. Duma, V.V. Gafarov, M.I. Voevoda
Keywords: артериальная жесткость, скорость пульсовой волны, компоненты метаболического синдрома, гипертриглицеридемия, аrterial stiffness pulse wave velocity, components of the metabolic syndrome, hypertriglyceridemia

Abstract >>
Now to the independent predictors of cardiovascular events include indicators of arterial stiffness. It is shown that the arterial stiffness and, in particular, pulse wave velocity is increased in patients with the metabolic syndrome. It is of interest to what exactly the components of the metabolic syndrome, regardless of age is associated pulse wave velocity. We studied 63 individuals (45 women and 18 men) aged 56–78 years. The components of the metabolic syndrome was determined according to the criteria of ВНОК 2009. Pulse wave velocity in the carotid-femoral segment determined the device SphygmoCor. When analyzing the data in univariate model was registered significant association of pulse wave velocity with the age of participants ( p = 0.001), hypertension ( p = 0.009) and hypertriglyceridemia ( p = 0.004). Multivariate analysis with the simultaneous inclusion in the model variables such as age, sex, abdominal obesity, hypertension, hypertriglyceridemia, hypo-alpha-cholesterolemia, hyper-beta-cholesterolemia, fasting hyperglycemia, has revealed that out of all of these components of the metabolic syndrome, a significant independent determinant of pulse wave velocity, along with age ( p = 0.008) are only hypertriglyceridemia ( p = 0.024).



9454.
THE POSSIBILITY OF EARLY DETECTION OF ATHEROSCLEROTIC VASCULAR LESIONS IN RHEUMATIC DISEASES

A.N. Bazhenov, A.L. Maslyanskiy, E.P. Kolesova, I.N. Penin, M.D. Cheshuina, A.V. Kozlenok, O.P. Rotar
Keywords: ревматическое заболевание, дисфункция эндотелия, комплекс интима-медиа, атеросклероз, rheumatic disease, endothelial dysfunction, thickness intima-media, atherosclerosis

Abstract >>
Identification of subclinical lesions of the heart and blood vessels in patients with rheumatic diseases (RD), as well as the comparison of subclinical markers of cardiovascular lesions in patients with RD and RD patients without having one of the risk factors for cardiovascular disease. Surveyed 56 patients (15 men and 41 female) at the age of 45.2 ± 13.42 years with different rheumatic diseases. For the comparison group surveyed residents of one of the districts of Saint Petersburg (50 people). All patients have been conducted questioning, characterizes lifestyle, risk factors, co-morbidity and drug therapy. Anthropometry were measured in weight, height with a calculation of body mass index, waist circumference, hip circumference. Endothelial dysfunction study conducted on the EndoPat 2000 (company “Itamar Medical Ltd, Israel): reactive hyperemia index (RHI) and augmentation index (AI). Dysfunction of the endothelium have registered a value of RHI<1.64. Echocardiography and ultrasonography of carotid arteries with the assessment of the thickness of the thickness intima-media (TIM) conducted by Vivid 7 high resolution sensor 7 MHz. Central pressure values determined on device SphygmoCor (Australia) by applanation tonometry. The speed of pulse wave (SPW) carotid artery, femoral artery measured the sphygmography method on the device SphygmoCor PWX. On an empty stomach identified glucose and lipid levels (Hitachi-902). Average levels of cholesterol, triglycerides, SAD/DAD, BMI in groups not significantly different. Identify correlation titer of antinuclear factor with RHI, p = 0.53; AI (EndoPat), p = 0.47; PP, p = –0.43. Among persons 1 group (systemic sclerosis) frequently detected RHI<1,64 and SPW>9.6 m/s compared to the 2nd and 3rd groups of patients with RD. We have identified correlate titer of antinuclear factor, reactive hyperemia index (RHI), augmentation index (AI, EndoPat), the central pulse pressure (PP) show integration structures of the cardiovascular system in the pathological process in RD, including asymptomatic from the system.



9455.
LIPID PARAMETERS OF BLOOD IN VETERANS OF WAR WITH POST-TRAUMATIC STRESS DISORDER

M.N. Torgashov, A.I. Paltsev, V.S. Myakotnykh
Keywords: дислипидемии, посттравматическое стрессовое расстройство, ветераны войн, dislipidemia, post-traumatic stress disorder, veterans of wars

Abstract >>
Investigated peculiarities of violations of lipid metabolism and symptoms of post-traumatic stress disorder (PTSD) in 161 patients – veterans of the military actions on the territory of Afghanistan and the Northern Caucasus in the age 25–69 years. The dependence of the formation of dyslipidemias and related changes of atherosclerosis in the young age of neuroendocrine effects, accompanying the effects of combat stress and promoting accelerated aging. After 15-25 years of participating in hostilities, the intensity of PTSD and its influence on the development of violations of lipid spectrum may decline, and the leading role in the pathogenesis of dyslipidemias goes to age-related changes that accompany a process of accelerated aging veterans of combat operations, and to pathological disorders of metabolism in the liver associated with alcohol abuse and the consequences suffered infectious diseases.



9456.
Some new perspectives for the correction of lipid risk factor of atherosclerosis

Yu.P. Nikitin, G.I. Simonova, K.V. Makarenkova
Keywords: коррекция дислипидемий, медикаменты, correction of dyslipidemia, medicines

Abstract >>
Dyslipidemia is one of the leading risk factors for atherosclerosis-associated cardiovascular disease, along with hypertension and smoking. Not only non-drug measures have great importance in the correction of this risk factor, but also cholesterol-lowering medicines. Now the statins are recognized as the most effective and safe. However, its effect of the maximum dose is insufficient or accompanied by side effects in some patients. Currently, several new classes of drugs have tested in clinical trials: cholesterol ester transfer protein inhibitors, blockers of apoprotein B synthesis, analogue of thyroid hormones; immunological intervention ways are developed, by monoclonal antibodies in particular.



9457.
AN OVERVIEW OF SOME OF THE NOVEL RESEARCH IN THE FIELD OF ATHEROSCLEROSIS

D.V. Denisova
Keywords: атеросклероз, новые исследования, профилактика, лечение, atherosclerosis, novel investigations, prevention, treatment

Abstract >>
Reviews of some of the scientific problems related to the treatment and prevention of atherosclerosis discussed at the 81 th Congress of the European Society of Atherosclerosis (EAS) 2–5 June 2013, Lyon, France.



2013 year, number 5

9458.
CRYSTAL STRUCTURE OF A NOVEL COMPLEX [Co(3,3'-bpbc)(H2O)3]×H2O

E.-J. Gao, L.-L. Jiang, D. Zhang, W. Jiao, T.-L. Liu, Y.-J. Zhang, G.-L. Wu, J. Xu
Shenyang University of Chemical Technology, Shenyang 110142, P. R. China
Keywords: 2,2'-bipyridine-3,3'-dicarboxylic acid (3,3'-bpbc), cobalt(II) complex, crystal structure, coordination

Abstract >>
A novel coordination polymer constructed with [Co(3,3'-bpbc)(H2O)3]×H2O(I) (3,3'-bpbc = 2,2'-bipyridine-3,3'-dicarboxylic acid) is successfully synthesized at room temperature and characterized by elemental analysis and IR spectra. The crystal structure of the complex is determined by single crystal X-ray diffraction. The unit cell parameters for complex I are: a = 9.9606(11) Å, b = 9.2552(10) Å, c = 16.0258(17) Å, β = 96.731(0)°, V = 1467.2(3) Å3, Z = 4, space group P2(1)/n. In the crystal, the cobalt(II) ion adopts a hexa-coordinate environment, and the structure units aggregate together to give birth to infinite 1D chains. The 2D and 3D framework is constructed via intermolecular hydrogen bonds.



9459.
CRYSTAL STRUCTURE OF 6-FERROCENYL-3-PHENYL-[1,2,4]TRIAZOLO[3,4-b][1,3,4]THIADIAZOLE

Ping Wu
Universities of Shandong, Shandong, P. R. China
Keywords: X-ray diffraction, monoclinic symmetry, triazole, thiadiazole, ferrocenyl

Abstract >>
A new compound of 6-ferrocenyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is synthesized and its single crystal structure is determined by X-ray diffraction method. The compound belongs to the monoclinic P21/c space group with cell parameters: a = 10.5523(12) Å, b = 13.8414(16) Å, c = 11.4303(13) Å, V = 1603.5(3) Å3.



9460.
CRYSTAL STRUCTURE OF TETRA(m-ACETATO)-bis{[1-ETHYL-3-(PYRIDIne-2-YL)CARBAMIDE]COPPER}

Yu. M. Chumakov1, T. B. Capatina2, P. Petrenko1, V. I. Tsapkov2, A. P. Gulea2
1Institute of Applied Physics, Academy of Sciences of Moldova, Moldova, Chisinau
2Moldova State University, Moldova, Chisinau
Keywords: 3d metal complexes, single crystal X‑ray diffraction study, carbamide derivatives

Abstract >>
The crystal structure of tetra(m-acetato)-bis{[1-ethyl-3-(pyridine-2-yl)carbamide]copper} Cu2(L)2(CH3COO)4 (I), where L is 1-ethyl-3-(pyridine-2-yl)carbamide, is determined. The asymmetric unit cell of the crystal structure of I contains a copper complex with two acetate ions and a monodentate molecule of 1-ethyl-3-(pyridine-2-yl)carbamide, which is coordinated via the pyridine nitrogen atom. Due to the symmetry center, binuclear complexes form in the crystal, in which the acetate ions act as bridges between the metal atoms. In them, the coordination polyhedron of the central copper atoms represents an almost ideal tetragonal pyramid. Its base is formed from the oxygen atoms of acetate ions. In the crystal of the binuclear complex, hydrogen bonds form between the acetate ions and the L ligand along with an intramolecular hydrogen bond, which stabilize the conformation of the organic L molecule. Between the neighboring complexes in the crystal, the van der Waals interaction occurs.



9461.
STRUCTURAL CHARACTERIZATION OF DICYANIDOBIS( N, N'-DIMETHYLTHIOUREA-κ S)CADMIUM(II)

A. Moghimi1, H.R. Khavasi2, F. Dashtestani1, D. Kordestani3, E. Behboodi1, B. Maddah4
1Islamic Azad University, Tehran North Branch, Tehran, Iran
2Shahid Beheshti University, G. C, Tehran, Iran
3Razi University, Kermanshah, Iran
4Imam Hossein University, Tehran, Iran
Keywords: crystal chemistry, single crystal X-ray diffraction, proton transfer, hydrogen bonding, caffeine, dipicolinic acid

Abstract >>
A reaction between caffeine (caff) and dipicolinic acid = 2,6-pyridine dicarboxylic acid (pydc.H 2) in water results in the formation of a cocrystal compound (pydc.H2.H2O)(caff) 1. The characterization of the resulting crystallohydrate is performed using 1H, 13C NMR and IR spectroscopy and X-ray crystallography. X-ray crystal structure analysis reveals the presence of both starting materials and water in the lattice. It also indicates intensive intermolecular H-bonding interactions between carboxylic acid, caffeine, and water as well as π—π stacking between the pydc.H2 and caff rings as constituents of the cocrystal. The hydrogen bonding and non-covalent interactions play roles in the formation of the cocrystal. The crystal system is triclinic with the space group P- 1 and two formula units per unit cell. The unit cell parameters are a = 6.906(2) Å, b = 8.451(3) Å, c = 14.68 (4) Å with α = 81.51(3°), β = 78.47(3°), and γ = 78.14(3°). The final R value is 0.0660 for 7943 measured reflections.



9462.
STRUCTURAL STUDIES OF BIOLOGICAL MEMBRANES USING ESEEM SPECTROSCOPY OF SPIN LABELS AND DEUTERIUM SUBSTITUTION

S. A. Dzuba1,2
1V. V. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences
2Novosibirsk State University
Keywords: EPR, spin labels, electron spin echo, bilayers, permeability of biological membranes, peptide antibiotics, supramolecular structure

Abstract >>
Electron Spin Echo Envelope Modulation (ESEEM) spectroscopy in conjunction with biochemical techniques of site-directed spin labeling and deuterium substitution in molecules or parts of molecules can be used to gain insights into supramolecular structure of biological membranes. The review covers the applications of this approach to study water penetration into the hydrophobic part of model phospholipid membranes and into the ion channels of biological membranes, to determine the localization and orientation of peptide antibiotics in membranes, and to investigate the conformations of enzymes and membrane proteins.



9463.
STEPWISE MAGNETIC BEHAVIOR OF THE LIQUID CRYSTAL IRON(III) COMPLEX

a:2:{s:4:"TEXT";s:193:"N. E. Domracheva1, V. E. Vorob’eva1, A. V. Pyataev2, R. A. Manapov2, E. M. Zueva3, M. S. Gruzdev4, U. V. Chervonova4";s:4:"TYPE";s:4:"html";}
1Kazan Physical-Technical Institute, Kazan Scientific Center, Russian Academy of Sciences
2Kazan (Volga region) Federal University
3Kazan National Research Technological University
4G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
Keywords: electron paramagnetic resonance (EPR), magnetic properties, spin-crossover, Mössbauer spectroscopy, Fe(III) complexes, Schiff bases, liquid crystals, quantum chemical calculations, DFT

Abstract >>
EPR and Mössbauer spectroscopy is used to study a new liquid crystal complex of iron(III) with a Schiff base: 4,4'-dodecyloxybenzoyloxybenzoyl-4-oxysalicylidene-2-aminopyridine with a PF-6 counterion. It is shown that Fe(III) ions exist only in the high-spin (HS, S = 5/2) state. It is found that under the influence of temperature the system demonstrates the stepwise behavior of the product of the integrated intensity of EPR lines (I) and temperature (proportional to χТ, where χ is the magnetic susceptibility) with an inflection point at ~80 K. Above 80 K a new EPR spectrum is detected due to the excited S = 2 state and the formation of dimeric molecules (through oxygen bridges) with a strong intramolecular antiferromagnetic exchange interaction J1 = 162.1 cm–1. Below 80 K iron(III) complexes are organized in 1D chains where the exchange value J2 = 2.1 cm–1. At 80 K there is a structural phase transition in the system: the transition from a 1D chain organization of HS Fe(III) centers to dimeric molecules. Based on quantum chemical calculations a model of the binuclear iron(III) complex is proposed.



9464.
NMR SPECTROSCOPY OF BISMUTH FLUORIDE GLASSES WITH ALKALI CATIONS

V. Ya. Kavun1,2, A. B. Slobodyuk1, L. N. Alekseiko2, V. K. Goncharuk2, E. B. Merkulov1,2, R. M. Yaroshenko1
1Institute of Chemistry, Far Eastern Division of the Russian Academy of Sciences
2Far Eastern Federal University
Keywords: bismuth fluoride glasses, 7Li, 19F, 23Na NMR spectra, ionic mobility, fluorides of alkali metals, zirconium and bismuth

Abstract >>
Results of the 7Li, 19F, and 23Na NMR studies of ionic mobility in bismuth fluoride glasses in the systems BiF3–LiF and BiF3–MF–ZrF4 (M = Li, Na, K, Cs) are summarized. Analysis of the 7Li, 19F, and 23Na NMR spectra made it possible to reveal changes in the nature of ion motions in the fluoride, lithium and sodium sublattices of glasses upon temperature variation and to determine their types. The temperature ranges were found where main types of ion motions in the tested glasses are represented by diffusion of lithium ions, reorientations of fluorine-containing groups constituting the glass network, and diffusion of fluorine ions. The role of alkali cations in the formation of ionic mobility in bismuth fluorozirconate glasses is considered.



9465.
Nitroxyl radicals in spectroscopy PULSE double electron-electron resonance (PELDOR)

Yu. D. Tsvetkov
V. V. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences
Keywords: EPR, PELDOR, nitroxyls, dipole magnetic interactions, distances, spectrum of distances

Abstract >>
The review considers the main propositions of PELDOR theory. It is shown how from the analysis of PELDOR time traces it is possible to find the parameters of a spin system such as the distance and the distance distribution (spectrum), number of spins in aggregates and complexes, exchange integral and how to separate for the following analysis the inter- and intramolecular contributions to the general dipole interaction. Examples of PELDOR application in the studies of the spatial distribution of nitroxyl radicals, the charge effect of dipolar interacting nitroxyls on their spatial distribution are given and the results of the determination of distances and the spectrum of distances for nitroxyl bi-, tri-, and tetraradicals are presented. The works on nitroxyl radicals in which the orientation selectivity effect, spin exchange, and conformational properties of the radicals are examined by the PELDOR method are analyzed. The studies of the structure of paramagnetic ion–nitroxyl radical pairs and the PELDOR data on nitroxyls at high frequencies (high fields) are considered. The last section of the review is devoted to the works examining the properties such as the molecular flexibility of oligomers and supramolecules contains nitroxyl radicals.



9466.
AGGREGATION MODES OF THE SPIN MONO-LABELED TYLOPEPTIN B AND HEPTAIBIN PEPTAIBIOTICS IN FROZEN SOLUTIONS OF WEAK POLARITY AS STUDIED BY PELDOR SPECTROSCOPY

A.D. Milov1, Y.D. Tsvetkov1, M. De Zotti2, C. Prinzivalli2, B. Biondi2, F. Formaggio2, C. Toniolo2, M. Gobbo2
1Institute of Chemical Kinetics and Combustion
2Institute of Biomolecular Chemistry, Padova Unit, CNR
Keywords: PELDOR, dipole-dipole interactions, nitroxide mono-labeled tylopeptin B, heptabin, peptaibiotics
Subsection: EPR SPECTROSCOPY

Abstract >>
The X-band PELDOR spectroscopy was used to investigate the magnetic dipole-dipole interactions in glassy solutions of nitroxide mono-labeled tylopeptin B and heptaibin peptaibiotics at 77 K. Specifically, a study was performed of the tylopeptin B peptides labeled at either position 3, 8 or 13, denoted as Т3, Т8 and Т13, respectively. The heptaibin analogs labeled at either position 2 or 14, denoted as H2 and H14, respectively, were also investigated. It was shown that in frozen glassy peptide solutions in methanol, the spin labels are randomly distributed over the solvent volume. This result points to the absence of specific dipolar interactions between the peptides under these conditions. However, peptide aggregation was detected in weakly polar methanol/toluene environments. To study the properties of the resulting aggregates, we examined the depth of modulation for the PELDOR traces as a function of the concentration of the peptides in solution and the distances between the spin labels in the aggregates. Based on the concentration dependencies, the number of peptide molecules in the aggregates was estimated. We find that this value ranges from 2 to 3, depending on the position of the spin label in the peptide sequence. The combined analysis of the distance spectra and the number of peptide molecules in the aggregates allows us to suggest that dimer formation is the prevailing mode of self-association. In the case of spin-labeled tylopeptin B, the molecules in the dimer are head-to-head oriented. In addition, the distance spectra of the aggregates show that the C-termini of the molecules in the tylopeptin B dimer are more mobile than the N-termini. This phenomenon leads to an increase in the spread of the distances between the nitroxides as the label position is approaching the peptide C-terminus. For heptaibin, we show that two forms of dimerization (head-to-head and head-to-tail) occur. Finally, in addition to dimers, aggregates containing 3 or 4 peptide molecules, which give broad lines in the distance spectra, are seen in solution.



9467.
EPR of NEW phosphorus-containing CENTERS in synthetic diamonds

a:2:{s:4:"TEXT";s:121:"V. A. Nadolinnyi1, A. Yu. Komarovskikh1, Yu. N. Pal’yanov2, I. N. Kupriyanov2";s:4:"TYPE";s:4:"html";}
1A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences
2V. S. Sobolev Institute of Geology and Mineralogy, Siberian Division, Russian Academy of Sciences
Keywords: phosphorus, nitrogen, vacancy, synthetic diamond, BARS technology, electron paramagnetic resonance
Subsection: EPR SPECTROSCOPY

Abstract >>
The effect is studied of electron and X-ray irradiation on phosphorous centers in synthetic diamonds grown in the P–C medium by the Bars technology. After exposure to X-ray irradiation, a new paramagnetic phosphorus-containing center NP6, in addition to the phosphorous centers NP4 and NP5, is observed in diamonds annealed at a temperature of 2300°С and pressure of 7.5 GPa. The spectrum of NP6 is simulated to give the following parameters: A1 = 29.42 G, A2 = 23.28 G, A3 = 75.85 G, g1 = 2.00085, g2 = 2.00083, and g3 = 2.00083. The NP4–NP6 centers are assumed to be genetically related to the three nitrogen–phosphorous centers NP1–NP3 and be formed as a result of the transformation of the tetrahedral environment around the phosphorous atom into an octahedral environment at an annealing temperature of 2300°C. The synthetic diamonds annealed at 2300°С were successively exposed to irradiation with electrons with energies of 3.5 MeV (5×1017 e/cm2) and annealing at temperatures of 500°C and 700°С. The EPR method is used to find that annealing of the electron-irradiated crystals at 700°С leads to the formation of a new paramagnetic center with spin S = 1 and hyperfine structure (HFS) from one phosphorus atom with the parameters: g = 2.0012, D = 19.7 G, and А(Р) = 3.6 G. The center is likely to have an eight-vacancy chain structure with a phosphorus atom located at the center.



9468.
AN EPR STUDY OF THE TRANSFORMATION OF Ni(cyclam)@CB[8] AND Ni(cyclen)@CB[8] INCLUSION COMPOUNDS DURING ANNEALING IN A HYDROGEN ATMOSPHERE

V. A. Nadolinnyi, A. S. Berezin, V. V. Bakovets, E. A. Kovalenko
A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences
Keywords: nickel cyclen, nickel cyclam, cucurbit[8]uril, EPR spectroscopy, nickel clusters
Subsection: EPR SPECTROSCOPY

Abstract >>
The transformation is studied of the compounds {[Ni(cyclam)]@CB[8]}Cl2·16H2O and {cis-[Ni(cyclen)(H2O)Cl]@CB[8]}Cl×12H2O during thermal annealing in a temperature range of 20 °C to 340 °C. Using EPR spectroscopy, {cis-[Ni(cyclen)(H2O)Cl]@CB[8]}Cl×12H2O, Ni is found to reduce to the 3d9 state during annealing in a hydrogen atmosphere yet oxidize to the 3d 7 state in the air at 20°C. In the case of {[Ni(cyclam)]@CB[8]}Cl2×16H2O, nickel ions remain in the 3d8 state after annealing in a hydrogen atmosphere and make a transition to the 3d7 state after air pumping. In both cases, annealing in a hydrogen atmosphere leads to the decomposition of the nickel complexes; simultaneously, a single line with g = 2.003 appears in the EPR spectra, which is likely to be due to the resulting metal nickel clusters.



9469.
PYRAMIDAL DISTORTION OF THE NO2 GROUP IN THE RADICAL ANION OF 2,4,6-TRIMETHOXYNITROBENZENE

L. A. Shundrin
N. N. Vorozhtsov Institute of Organic Chemistry, Siberian Division, Russian Academy of Sciences
Keywords: radical anions, hyperfine coupling, structural distortions, nitrobenzene, nitro group
Subsection: EPR SPECTROSCOPY

Abstract >>
Electrochemical reduction in DMF is used to produce the radical anion of 2,4,6-trimethoxynitrobenzene with an EPR spectrum that shows hyperfine splitting for 15N nuclei of the nitro group and 13С nuclei of the benzene ring given the natural abundance of the isotopes. According to UB3LYP/6-31+G* quantum chemical calculations considering solvation in the PCM model, the nitro group in the equilibrium conformation of the RA of 2,4,6-trimethoxynitrobenzene is rotated relative to the benzene ring plane by an angle close to 90° and has a pyramidal structure. The calculated isotropic hyperfine coupling constants for this conformation are closest to the experimental results.



9470.
EFFECT OF ALUMINA MODIFICATION ON THE STRUCTURE OF COBALT-CONTAINING FISCHER–TROPSCH SYNTHESIS CATALYSTS ACCORDING TO INTERNAL-FIELD 59Co NMR DATA

a:2:{s:4:"TEXT";s:135:"A. S. Andreev1,2,3,4, O. B. Lapina1,2, J.-B. D’Espinose de Lacaillerie3,4, A. A. Khassin1,2";s:4:"TYPE";s:4:"html";}
1G. K. Boreskov Institute of Catalysis, Siberian Division, Russian Academy of Sciences
2Novosibirsk State University
3University of Paris VI: Pierre et Marie Curie
4Soft Matter Sciences and Engineering, UMR CNRS 7615, ESPCI ParisTech
Keywords: internal-field 59Co NMR, cobalt-containing catalysts, cobalt
Subsection: NMR SPECTROSCOPY

Abstract >>
An internal-field 59Co NMR study of cobalt-containing Fischer–Tropsch synthesis catalysts supported on different alumina modifications was reported. The Co/δ-Al2O3 sample was shown to contain single-domain fcc packing and stacking faults, whereas Co/γ-Al2O3 gave signals from the fcc domain walls, hcp and stacking faults, thus indicating differences in the particle size of the studied samples. T2 relaxation times were measured; their distribution in a spectrum is non-uniform, which allows signals to be distinguished by their relaxation times. Quantitative measurements of the relative atoms content in different packings revealed that the catalysts have mostly a defect structure. A brief historical background was presented to characterize the internal-field 59Co NMR technique, the related problems, and different approaches to acquired data interpretation.



9471.
CHARGE DISTRIBUTION AND MOBILITY OF LITHIUM IONS IN Li2TiO3 FROM 6,7Li NMR DATA

Ya. V. Baklanova1, I. Yu. Arapova2, I. R. Shein1, L. G. Maksimova1, K. N. Mikhalev2, T. A. Denisova1
1Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences
2Institute of Metal Physics, Ural Division, Russian Academy of Sciences
Keywords: lithium titanate, 6,7Li NMR, ion mobility, ab initio EFG calculations
Subsection: NMR SPECTROSCOPY

Abstract >>
A comparative analysis of 6,7Li NMR spectra is performed for the samples of monoclinic lithium titanate obtained at different synthesis temperatures. In the 7Li NMR spectra three lines are found, which differ in quadrupole splitting frequencies νQ and according to ab initio EFG calculations are assigned to three crystallographic sites of lithium: Li1 (νQ ~ 27 kHz); Li2 (νQ ~ 59 kHz); Li3 (νQ ~ 6 kHz). The dynamics of lithium ions is studied in a wide temperature range from 300 K to 900 K. It is found that the narrowing of 7Li NMR spectra as a result of thermally activated diffusion of lithium ions in the low-temperature Li2TiO3 sample is observed at a higher temperature in comparison with a sample of high-temperature lithium titanate. Based on the analysis of 6Li NMR spectra it is assumed that there is mixed occupancy of lithium and titanium sites in the corresponding layers of the crystal structure of low-temperature lithium titanate, which hinders lithium ion transfer over regular crystallographic sites.



9472.
MICROWAVE ABSORPTION AND STRUCTURE OF ZEOLITE WATER IN HEULANDITE AND CLINOPTILOLITE BY 1H NMR

S. P. Gabuda1, S. G. Kozlova1, A. S. Kolesnikov1, A. K. Petrov2
1A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences
2V. V. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences
Keywords: 1Н NMR, zeolite water, heulandite, clinoptilolite, microwave absorption
Subsection: NMR SPECTROSCOPY

Abstract >>
The structure of zeolite water in single crystals of natural zeolites represented by clinoptilolite Na2K2Ca[Al6Si30O72]×22H2O and heulandite Са3Mg[Al8Si28O72]×24H2O is studied with 1H NMR. Below 170 K the distribution of H2O over the structural positions is shown to be fixed but different for the two minerals. Above 290 K translational and orientational diffusion of zeolite water molecules is observed and the structure of water is almost identical in both heulandite and clinoptilolite. Diffusion mechanism may be associated with the interaction between librational modes of H2O and high-frequency oscillations of aluminosilicate framework. The microwave absorption is shown to be caused in certain conditions by this type of interaction.



9473.
51V NMR In Mn2–2xNi2xV2O7 solid solutions

N. A. Zhuravlev, M. V. Rotermel, T. I. Krasnenko, R. F. Samigullina
Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences
Keywords: Manganese pyrovanadate, nickel pyrovanadate, 51V NMR, phase transitions, DTA, TG
Subsection: NMR SPECTROSCOPY

Abstract >>
51V NMR, DTA, and thermogravimetric analysis are used to study the thermal behavior of a manganese-nickel pyrovanadate complex Mn2–2xNi2xV2O7. It is shown that the nature of 51V hyperfine interactions in manganese pyrovanadate and solid solutions based on its polymorphic modifications is specified by the structurally activated oxygen exchange with the gaseous phase.



9474.
11B NMR STUDY OF Ho1–xYxAl3(BO3)4 MULTIFERROICS

Yu. N. Ivanov, A. A. Sukhovskii, N. V. Volkov
L. V. Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences
Keywords: NMR, multiferroics, quadrupole interaction, hyperfine interaction
Subsection: NMR SPECTROSCOPY

Abstract >>
The 11B NMR method is used to study the crystals of trigonal alumina borates Ho1–xYxAl 3(BO3)4 (x = 0, 0.5, 1). The temperature-field evolution of quadrupole and hyperfine interactions in these compounds is studied and described.



9475.
IONIC MOBILITY AND PHASE TRANSITIONS IN HEPTAFLUORODIANTIMONATES MSb2F7 AND Cs(1 – x)M'xSb2F7 (M' = K, NH4) ACCORDING TO NMR AND DSC DATA

V. Ya. Kavun1, A. B. Slobodyuk1, M. M. Polyantsev1, L. A. Zemnukhova1
Institute of Chemistry, Far Eastern Division of the Russian Academy of Sciences
Keywords: cesium–potassium and cesium–ammonium heptafluorodiantimonates(III), ionic mobility, phase transitions, NMR spectra
Subsection: NMR SPECTROSCOPY

Abstract >>
Ionic mobility and phase transitions in heptafluorodiantimonates with homo- and heteroatomic cations in the systems MSb2F7 (M = K, Cs, NH4) and CsM'Sb2F7 (M' = K, NH4) have been studied using the 19F, 1H NMR and DSC methods. Analysis of the 19F and 1H NMR spectra made it possible to reveal the nature of ion motions in the fluoride and proton sublattices upon temperature variation and to determine the types and temperature ranges of such motions. It was found that diffusion of fluorine ions becomes the dominant form of ion motions in the high-temperature modifications, the amount of diffusing ammonium ions depending on the composition of a sample. The observed phase transitions in cesium–potassium and cesium–ammonium fluoroantimonates(III) leading to the formation of high-temperature modifications are the transitions to superionic state. According to preliminary results of electrophysical studies, high-temperature phases Cs1–x(NH4)xSb2F7 (0.05 ≤ x ≤ 0.6) are superionic, their conductivity reaching ~10 –3—10 –4 S/cm at 463-483 K.



9476.
SINGLE-CRYSTAL 1H NMR DATA AND HYDROGEN ATOM DISORDER IN LAWSONITE, CaAl2[Si2O7](OH)2×H2O

S. G. Kozlova, S. P. Gabuda
A.V. Nikolaev Institute of Inorganic Chemistry, SB RAS, 630090, Russia, Novosibirsk, Lavrentiev ave., 3
Keywords: 1H NMR, hydrogen atom, disorder, lawsonite
Subsection: NMR SPECTROSCOPY

Abstract >>
The dynamic structure of hydrogen sublattice in lawsonite, CaAl2[Si2O7](OH)2×H2O is studied by the solid-state proton magnetic resonance (1H NMR) spectroscopy of single crystal at room temperature. It is shown that both encapsulated water molecules, and hydroxyl OH-groups undergoes the rocking librations of the amplitudes of ~20° for H2O, and ~40° for hydroxyls.



9477.
THE STRUCTURE OF ZIRCONIUM-SILICATE FIBERGLASSES AND Pt-CONTAINING FIBERGLASS CATALYSTS AS REVEALED BY SOLID-STATE NMR SPECTROSCOPY

O. B. Lapina1,2, D. F. Khabibulin1,2, E. S. Papulovskiy1,2, A. A. Shubin1,2, Yu. K. Gulyaeva1
1G. K. Boreskov Institute of Catalysis, Siberian Division, Russian Academy of Sciences
2Novosibirsk State University
Keywords: solid-state NMR spectroscopy, silicate fiberglass, NMR spectroscopy techniques, quantum-chemical calculations, DFT/GGA PBE
Subsection: NMR SPECTROSCOPY

Abstract >>
1H, 23Na and 29Si solid-state NMR spectroscopy was used to investigate the formation of fiberglass zirconium-silicate supports and catalysts (glass → fiberglass → leached fiberglass → catalyst). The main emphasis was made on OH–H2O domains in fiberglass and their role in catalyst preparation. The size of OH–H2O domains and their accessibility to H–D exchange were determined. Platinum was shown to be anchored on the bridging hydroxyl groups. The quantum-chemical calculations demonstrated the activity of Pt0 clusters forming in fiberglass to depend on their nuclearity.



9478.
IONIC MOBILITY AND 19F MAS NMR SPECTRA OF LITHIUM OCTAFLUOROZIRCONATE Li4ZrF8

A. B. Slobodyuk, V. Ya. Kavun, N. A. Didenko
Institute of Chemistry, Far Eastern Division, Russian Academy of Sciences
Keywords: lithium fluorozirconates, ionic mobility, NMR spectra, 7Li, 19F, MAS
Subsection: NMR SPECTROSCOPY

Abstract >>
Ionic mobility of Li4ZrF8 (I) and Li3.72Mg0.14ZrF8 (II) compounds has been studied over the temperature range of 300-420 K using 7Li, 19F broad-line NMR and NMR relaxation techniques. The fluorine sublattice in these compounds was found to be rigid, whereas in the lithium sublattice there occurs a diffusion with the activation energy of 0.2-0.3 eV. NMR data indicate the formation of lithium vacancies in solid solution II. MAS NMR of fluorine was used to determine the isotropic chemical shifts of its magnetically nonequivalent positions and to correlate these shifts with the crystal structure of Li4ZrF8.



9479.
NMR STUDIES OF THE STRUCTURE OF POLYTETRAFLUOROETHYLENEAND AMMONIUM FLUOROSILICATE-BASED COMPOSITES

a:2:{s:4:"TEXT";s:137:"M. A. Smirnov1, V. P. Tarasov1, V. M. Buznik1,2, A. S. Kantaev3, A. N. D’yachenko3";s:4:"TYPE";s:4:"html";}
1Institute of Problems of Chemical Physics, Russian Academy of Sciences
2A. A. Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences
3Tomsk Polytechnic University
Keywords: NMR, fluoropolymer composites
Subsection: NMR SPECTROSCOPY

Abstract >>
NMR spectroscopy is used to study the structural features of polymer composites produced by the simultaneous pyrolysis of a polytetrafluoroethylene and ammonium fluorosilicate mixture. The effect is discussed of technological factors on the composition and structure of fluoropolymer composites.



9480.
NON-EMPIRICAL AND DFT CALCULATIONS OF 19F AND 13C CHEMICAL SHIFTS IN THE NMR SPECTRA OF SUBSTITUTED PENTAFLUOROBENZENES

D. S. Fadeev, I. P. Chuikov, V. I. Mamatyuk
N. N. Vorozhtsov Institute of Organic Chemistry, Siberian Division, Russian Academy of Sciences
Keywords: pentafluorobenzene, NMR, quantum chemical calculation, heptafluorobenzyl cation
Subsection: NMR SPECTROSCOPY

Abstract >>
Chemical shifts in 19F and 13C NMR spectra of substituted pentafluorobenzenes are calculated by Hartree-Fock and density functional theory methods. The calculated values are compared with the experimental data known from the literature. It is shown that chemical shifts in non-polar solvents can be predicted sufficiently accurately by the GIAO-DFT(PBE/L22) method. This method is used to predict the 19F and 13C chemical shifts of a heptafluorobenzyl cation in the SbF5 medium. The best agreement between the calculated and experimental values is achieved when the counterion effect is taken into account.




Articles 9441 - 9480 of 30445
First | Prev. | 235 236 237 238 239 | Next | Last All