Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Rambler's Top100

Rambler's Top100

Поиск по журналу

Журнал структурной химии

2015 год, номер 8

1.
СОЕДИНЕНИЕ ВКЛЮЧЕНИЯ НА ОСНОВЕ ДИМЕТИЛГЛИОКСИМАТА НИКЕЛЯ(II) И КУКУРБИТ[8]УРИЛА: КВАНТОВО-ХИМИЧЕСКИЙ ПРОГНОЗ СТРУКТУРЫ И ТЕРМОДИНАМИЧЕСКИХ ПАРАМЕТРОВ ОБРАЗОВАНИЯ

Т.Н. Гришаева1, А.Н. Маслий1, В.В. Баковец2, А.М. Кузнецов1
1Казанский национальный исследовательский технологический университет, 420015 Россия, Татарстан, Казань, ул. Карла Маркса, 68
the_sky@inbox.ru
2Институт неорганической химии им. А.В. Николаева СО РАН, 630090 Россия, Новосибирск, пр. Академика Лаврентьева, 3
Ключевые слова: теория функционала плотности, РСМ, функционал PBE, комплекс гость-хозяин, диметилглиоксимат, никель(II), кукурбит[8]урил, супрамолекулярные соединения, density functional theory, РСМ, PBE functional, guest-host complex, dimethylglyoxymate, nickel(II), cucurbit[8]uril, supramolecular compounds
Страницы: 1513-1521

Аннотация >>
В рамках теории функционала плотности исследована структура соединения включения на основе диметилглиоксимата Ni(II) и макроциклического нанокавитанда кукурбит[8]урила, а также оценены термодинамические параметры его образования. На основе полученных результатов сделан прогноз принципиальной возможности синтеза такого соединения включения.

DOI: 10.15372/JSC20150801
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2.
THEORETICAL VIEW ON STRUCTURE, CHEMICAL REACTIVITY, AROMATICITY AND 14N NQR PARAMETERS OF IRIDAPYRIDINE ISOMERS

R. Ghiasi, E. Amini
Islamic Azad University, Qiam Dasht, Tehran, Iran
rezaghiasi1353@yahoo.com
Ключевые слова: iridapyridine, frontier orbital analysis, natural bond orbital (NBO) analysis, N NQR parameters , nucleus independent chemical shift (NICS)
Страницы: 1522-1531

Аннотация >>
Using quantum chemical calculations, we report structures, energetics, natural bond analysis, aromaticity and 14N NQR parameters of the irdidapyridine isomers. The mpw1pw91, PBEPBE and PBE1PBE calculations indicate the most stability for meta-isomer. Global electrophilicity index shows that iridapyridines are stronger electrophile rather than pyridine. Local reactivity descriptors as Fukui functions, local softnesses and electrophilicity indices analyses are performed to find out the reactive sites within molecules. Nucleus-independent chemical shift (NICS) has been evaluated to understand the aromaticity. Also, changes in 14N NQR parameters of the molecules are studied.

DOI: 10.15372/JSC20150802
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3.
THE MOLECULAR DESIGNS AND PROPERTIES OF ASYMMETRIC HETEROCYCLES (HBrBN3)n (n = 1-4)

Q.Y. Xia1,2, D.X. Ma2, D.J. Li2, B.H. Li2, X.Q. Wang2, G.F. Ji1
1Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, P. R. China
xiaqiying@163.com
2Linyi University, Linyi, P. R. China
Ключевые слова: asymmetric clusters, density functional theory (DFT), structures, IR spectra, stabilities
Страницы: 1532-1536

Аннотация >>
The structures and properties of asymmetric heterocycles (HBrBN3)n (n = 1-4) are systematically studied at the B3LYP/6-31G* level. The molecules (HBrBN3) n (n = 2-4) have the core structures of a 2n-membered ring with alternating boron and a-nitrogen atoms. The relationships between geometrical parameters and oligomerization degree n are discussed. The calculated IR spectra have four main characteristic regions. Trends in thermodynamic properties with temperature and oligomerization degree n are discussed. Thermodynamic analysis of the gas-phase oligomerizations shows that formation of the most stable heterocycles (HBrBN3)n (n = 2-4) is enthalpy driven in the range of 200-800 K.

DOI: 10.15372/JSC20150803
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4.
THEORETICAL STUDY OF SOLVENT AND SUBSTITUENT EFFECTS ON THE STRUCTURE, 14N NQR AND ELECTRONIC SPECTRA OF [Cr(CO)5py]

M.Z. Fashami, R. Ghiasi, H. Pasdar
Islamic Azad University, Kerman, Tehran, Iran
rezaghiasi1353@yahoo.com
Ключевые слова: [Cr(CO)py] complexes, substituent effect, solvent effect, N NQR parameters
Страницы: 1537-1544

Аннотация >>
The structure, 14N NQR parameters, electronic spectra, and hyperplarizability of [Cr(CO)5py] in seven different solvents were theoretically computed with MPW1PW91 method based on Polarizable Continuum Model (PCM). The substituent effects in para- substituted Cr(CO)5-pyridine complexes have been evaluated. The results indicate that both polarity of solvents and the substituents have played a significant role on the structures and properties of complexes. The study also shows that the structural and solvent modification change the NLO properties.

DOI: 10.15372/JSC20150804
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5.
SUBSTITUENT AND SOLVENT EFFECTS ON GEOMETRIC AND ELECTRONIC STRUCTURE OF C5H5Ir(PH3)3 IRIDABENZENE: A THEORETICAL INSIGHT

R. Ghiasi, E. Amini
Islamic Azad University, Qiam Dasht, Tehran, Iran
rezaghiasi1353@yahoo.com
Ключевые слова: iridabenzene, substituent effect, solvent effect, natural bond orbital (NBO) analysis, nucleus independent chemical shift (NICS), hyperpolarizability
Страницы: 1545-1556

Аннотация >>
Using MPW1PW91 quantum chemical calculations, we report structures, frontier orbital analysis, natural bond analysis, and aromaticity of the C5H5Ir(PH3)3 iridabenzene and XC5H4Ir(PH3)3para-substituted iridabenzenes. The substituent effects were estimated from the donor-acceptor interaction energies of the natural bond orbitals of substituent and iridabenzene frame. Nucleus-independent chemical shift (NICS) has been evaluated to understand the aromaticity. Time dependent density functional theory (TD-DFT) is used to calculate the energy, oscillatory strength and wavelength absorption maxima (lmax) of electronic transitions and their nature. Changes in hyperpolarizability of molecules are studied. Influence of solvent on the structure, frontier orbital energies, λmax, and hyperpolarizability of C5H5Ir(PH3)3 iridabenzene has been studied.

DOI: 10.15372/JSC20150805
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6.
COMPARATIVE STUDY OF THE LANTHANIDE (Ln) AND ACTINIDE (An) TRIFLATE COMPLEXES M(OTf)n

M. Lemmouchi1, D. Hannachi1,2, N. Ouddai1
1Universite El-Hadj Lakhdar, Batna, Algeria
ouddai_nadia@yahoo.fr
2University Farhat Abbasse, Setif, Algeria
Ключевые слова: triflate, lanthanide, actinide, coordination, intramolecular rearrangement
Страницы: 1557-1565

Аннотация >>
Theoretical studies on the lanthanide and actinide triflate complexes M(OTf) n where M = La, Ce, Gd, Yb, Lu, Th, U, Np, Pu, Am, Cm, Bk, and No; n = 3 and 4, are carried out using functional density theory (DFT). The study of An(OTf)3 complexes showed that the three OTf groups are bidentate, generating a trigonal prism (TP). Two limiting structures of TP are observed; the most distorted is the thorium triflate Th(OTf)3 and the ideal one is U(OTf)3. The highest population contribution of 5 d orbital compared to 5 f orbital in Th-O bond of Th(OTf)3 explains the distortion. The intramolecular rearrangement of the OTf ligands in Ln(OTf)3 generates two conformers. In Yb(OTf)3, the pseudo-eclipsed and the staggered conformations are stable and can be isolated.

DOI: 10.15372/JSC20150806
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7.
TWO FLUORO COMPOUNDS OF MAIN GROUP ELEMENTS: SYNTHESIS, CHARACTERIZATION, THEORETICAL AND SPECTROSCOPIC STUDY

A. Lashgari1, S. Ghammamy1, R. Ramirez-Tagle2, G. Salgado-Moran3
1Imam Khomeini International University, Qazvin, Iran
2Universidad Bernardo O¢Higgins, Santiago, Chile
rramirez@ubo.cl
3Universidad Andres Bello, Concepcion, Chile
Ключевые слова: synthesis, halo compounds, main group elements, computation, spectroscopic studies
Страницы: 1566-1574

Аннотация >>
Two new compounds of fluorine: (C2H5)4N[I2F] and (C2H5)4N[Br2F] have been easily synthesized in a nearly quantitative by a direct reaction of (C2H5)4NF, I2 and Br2. The products were isolated and characterized by elemental analysis and spectroscopic methods such as: Fourier transform infrared spectroscopy (FTIR) and ultraviolet-visible spectroscopy (UV-Vis). These compounds have been studied with the Scalar ZORA relativistic level of theory using the ADF program package. The molecular parameters, and vibrational spectra were calculated. The excitation energies were found by time-dependent perturbation density functional theory (TD-DFT). Molecule optimization, frequencies and excitation energies were calculated with standard Slatertype-orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all atoms. The FTIR, UV-Vis spectra and assignment of principal transitions and total density of state (TDOS) were extracted using the GaussSum 2.2 program. The comparison between experimental and calculated values shows that the experimental results correlate well with the predicted data.

DOI: 10.15372/JSC20150807
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8.
INVESTIGATIONS OF THE EPR PARAMETERS FOR Cu2+ IN [Cu(ipt)(dap)H2O]nxnH2O

Y.-K. Cheng, S.-Y. Wu, C.-C. Ding, G.-L. Li, M.-Q. Kuang
University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
ykcheng166@126.com
Ключевые слова: electron paramagnetic resonance (EPR), Cu
Страницы: 1575-1580

Аннотация >>
The electron paramagnetic resonance (EPR) parameters (g factors and hyperfine structure constants) for Cu2+ in [Cu(ipt)(dap)H2O] n × n H2O (ipt is isophthalic acid, dap - 1,3-diaminopropane) are theoretically investigated from the high order perturbation formulas of these parameters for a 3 d 9 ion in a rhombically elongated octahedron. The ligand orbital and spin-orbit coupling contributions are included from the cluster approach because of strong covalency of the system. The nearly axial anisotropies of the g factors and hyperfine structure constants are correlated to the significant elongation distortion of the five-fold coordinated Cu2+ (in a distorted square pyramidal [CuN2O3] group). Nevertheless, the perpendicular anisotropies arising from the nonequivalent planar ligands are largely concealed by the experimental uncertainties. The theoretical analysis of the EPR behaviours for [Cu(ipt)(dap)H2O] n × n H2O would be helpful to understand the local structures and properties of this and relevant systems.

DOI: 10.15372/JSC20150808
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9.
СПИН-КРОССОВЕР В КООРДИНАЦИОННЫХ СОЕДИНЕНИЯХ ЖЕЛЕЗА(II) С ТРИС(ПИРАЗОЛ-1-ИЛ)МЕТАНОМ И КЛАСТЕРНЫМИ АНИОНАМИ

О.Г. Шакирова1, Л.Г. Лавренова2,3, Е.В. Коротаев2, Л.А. Шелудякова2,3, В.А. Варнек2, М.А. Шестопалов2,3, Ю.В. Миронов2,3
1Комсомольский-на-Амуре государственный технический университет, 681013 Россия, Хабаровский край, Комсомольск-на-Амуре, пр. Ленина, 27
2Институт неорганической химии им. А.В. Николаева СО РАН, 630090 Россия, Новосибирск, пр. Академика Лаврентьева, 3
3Новосибирский национальный исследовательский государственный университет, 630090 Россия, Новосибирск, ул. Пирогова, 2
Ключевые слова: координационные соединения, железо(II), трис(пиразол-1-ил)метан, октаэдрические кластерные комплексы, спин-кроссовер, термохромизм, coordination compounds, iron(II), tris(pyrazol-1-yl)methane, octahedral cluster complexes, spin-crossover, thermochromism
Страницы: 1581-1587

Аннотация >>
Разработаны методики синтеза новых координационных соединений железа(II) с трис (пиразол-1-ил)метаном (HC(pz)3), содержащих кластерные анионы во внешней сфере, состава [Fe{HC(pz)3}2][Mo6Cl14]×2H2O (I), [Fe{HC(pz)3}2][Mo6Br14]×H2O (II) и [Fe{HC(pz)3}2]2[Re6S8(CN)6]×2H2O (III). Соединения изучены с помощью методов статической магнитной восприимчивости, электронной, ИК и мессбауэровской спектроскопии. Магнетохимическое исследование показало, что в поликристаллических фазах всех соединений наблюдается спин-кроссовер (СКО) 1 А 1 - 5 Т 2, который сопровождается термохромизмом.

DOI: 10.15372/JSC20150809
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10.
CRYSTAL STRUCTURE AND MAGNETIC PROPERTIES OF DINUCLEAR IRON(III) COMPLEX WITH ONNO-DONOR LIGAND

B. Safak1, Y. Yahsi1, E. Gungor1, H. Kara1,2
1Balikesir University, Balikesir, Turkey
egungor@balikesir.edu.tr
2Mugla Sitki Kocman University, Mugla, Turkey
Ключевые слова: Schiff-base ligand, iron(III) complex, X-ray crystal structure analysis, magnetic properties
Страницы: 1588-1593

Аннотация >>
A new dinuclear Fe(III) complex, [Fe(5-MeOL1)(OH)0.86(CH3O)0.14]2×2(CH3OH), [H2-5-MeOL1 = N,N¢-bis(5-methoxy-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine], 1 has been synthesized and characterized by single crystal structure analysis. The structure of 1 consists of two Fe(III) centers with one tetradentate schiff base ligand (N2O2) which are bridged by dihydroxo/dimethoxo groups to yield a Fe2O2 core. Complex 1 exhibits weak antiferromagnetic exchange interaction between Fe(III) ions with J = -0.21 cm-1.

DOI: 10.15372/JSC20150810
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11.
CYANIDE-BRIDGED BI- AND TRINUCLEAR HETEROBIMETALLIC Fe(III)-Mn(III) COMPLEXES: SYNTHESIS, CRYSTAL STRUCTURES AND MAGNETIC PROPERTIES

H. Zhang1, L. Kong2, D. Zhang1
1Shandong University of Technology, Zibo 255049, P. R. China
dpzhang73@126.com
2Liaocheng University, Liaocheng 252059, P. R. China
Ключевые слова: cyanide-bridged, hydrogen bond, synthesis, crystal structure, magnetic properties
Страницы: 1594-1600

Аннотация >>
By employing trans -dicyano or pentacyanometalate as building block and using a bicompartimental Schiff-base based manganese(III) compound as assemble segment, two new cyanide-bridged heterometallic Fe(III)-Mn(III) complexes {[Mn(L)(H2O)][Febpb(CN)2]}×2CH3OH (1) and {[Mn(L)(H2O)]2×[Fe(CN)5NO]} (2) (bpb2- = 1,2-bis(pyridine-2-carboxamido)benzenete, L = N,N¢-ethylene-bis(3-ethoxysalicylideneiminate) have been synthesized and characterized by elemental analysis, IR spectroscopy and X-ray structure determination. Single X-ray diffraction analysis reveals binuclear FeMn and trinuclear FeMn2 structure, respectively, in which the cyanide precursor acts as mono- or bidentate ligand to connect the Mn(III) Schiff-base unit(s). Furthermore, these two complexes are self-complementary through coordinated aqua ligands from one complex and the free O4 compartments from the neighboring complex, giving dimeric and 1D single chain supramolecular structure. Investigation of the magnetic susceptibility of 1 reveals weak antiferromagnetic coupling between the adjacent Mn(III) ions. Based on the binuclear FeMn model, best fit of the magnetic susceptibilities of 1 leads to the magnetic coupling constants J = -1.37 cm-1 and zJ ¢ = - 0.72 cm-1 (1).

DOI: 10.15372/JSC20150811
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12.
CRYSTAL STRUCTURE OF A μ-OXO-BRIDGED DIMERIC IRON(III) COMPLEX

Y. Yahsi1, E. Gungor1, C. Kazak2, H. Kara1,3
1Balikesir University, Balikesir, Turkey
yahsi@balikesir.edu.tr
2Ondokuz Mayis University, Faculty of Art and Science, Samsun, Turkey
3Mugla Sitki Kocman University, Mugla, Turkey
Ключевые слова: synthesis, Schiff-base ligands, iron (III) complexes, X-ray crystal structure analysis, oxo bridged structure
Страницы: 1601-1605

Аннотация >>
A dimeric [{Fe(5-ClL1)}2(m-O)], [H2-5-ClL1 = N,N¢-bis(5-Chloro-2-hydroxybenzylidene)- 2-methylpropane-1,2-diamine] tetradentate Schiff-base complex, 1, has been synthesized and its crystal structure has been determined by single crystal X-ray diffraction analysis. Structural analysis of complex 1 shows that the complex is a centrosymmetric dimer. Each of the Fe(III) ions has a five-coordinate geometry and one oxygen atom bridges two Fe(III) ions to form a m-oxo structure. The geometry around iron atom can be described as a square based pyramid with the FeN2O2 coordination plane and oxo ligand.

DOI: 10.15372/JSC20150812
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13.
NICKEL(II) COMPLEX CONTAINING 5,5'-DIMETHYL-2,2'-BIPYRIDINE: CRYSTAL STRUCTURE AND LUMINESCENT PROPERTIES

A. Abedi, E. Saemian, V. Amani
Islamic Azad University, P.O. Box: 19585-936, Tehran, Iran
anita_abedi@yahoo.com
Ключевые слова: nickel(II), 5,5'-dimethyl-2,2'-bipyridine, crystal structure, luminescent properties
Страницы: 1606-1610

Аннотация >>
[Ni(5,5'-dmbipy)2Cl2]×3H2O (1) complex was obtained from the reaction of NiCl2×6H2O with 5,5'-dimethyl-2,2'-bipyridine (5,5'-dmbipy) in a mixture of CH3OH/CH3CN. This complex was characterized by elemental analysis, IR, UV-Vis and luminescence spectroscopy, and its structure was determined by the single-crystal diffraction method. The Ni atom has a distorted octahedral coordination by four N atoms from two 5,5'-dmbipy ligands and two Cl- anions.

DOI: 10.15372/JSC20150813
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14.
СТРОЕНИЕ БИС-(1,1,1-ТРИФТОР-2-(МЕТИЛИМИНО)ПЕНТАНОАТО-4)МЕДИ(II). ТЕРМИЧЕСКИЕ СВОЙСТВА N-МЕТИЛЗАМЕЩЕННЫХ β-ИМИНОКЕТОНАТОВ МЕДИ(II)

Е.С. Викулова1, С.И. Доровских1, А.Д. Шушанян1,2, Н.В. Куратьева1,2, П.А. Стабников1, Л.Н. Зеленина1,2, Н.Б. Морозова1
1Институт неорганической химии им. А.В. Николаева СО РАН, 630090 Россия, Новосибирск, пр. Академика Лаврентьева, 3
lazorevka@mail.ru
2Новосибирский национальный исследовательский государственный университет, 630090 Россия, Новосибирск, ул. Пирогова, 2
Ключевые слова: синтез, β-иминокетонаты меди(II), рентгеноструктурный анализ, термогравиометрия, дифференциально-сканирующая калориметрия, synthesis, copper(II) β-iminoketonates, single crystal X-ray diffraction analysis, thermogravimetry, differential scanning calorimetry
Страницы: 1611-1615

Аннотация >>
Методом РСА определена структура комплекса [Cu(mi-tfac)2] (mi-tfac = MeC(O)CHC(NMe)CF3) при температуре 150 K. Кристаллографические данные: пр. гр. Pnna , a = 11,8798(16), b = 12,0315(16), c = 10,6259(14) Å, V = 1518,8(4) Å3, Z = 4, R = 0,0288. Структура молекулярного типа, координационное окружение меди в молекуле искаженно-тетраэдрическое. Расстояния Cu-O и Cu-N составляют 1,9182(13) и 1,9610(16) Å соответственно, хелатный угол OCuN равен 94,18(5)°. Методами термогравиметрии и дифференциально-сканирующей калориметрии исследованы термические свойства соединений [Cu(mi-tfac)2] и [Cu(RC(O)CHC(NMe)R)2] (R = Me, t Bu) в конденсированной фазе. Определены термодинамические характеристики процессов плавления.

DOI: 10.15372/JSC20150814
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15.
SUPRAMOLECULAR STRUCTURE, IR SPECTROSCOPIC AND MAGNETIC STUDIES OF A NOVEL COPPER (II) COMPLEX ([Cu(phen)]2(H2PO4)2HPO4)2(H3PO4)4

M. Ben Nasr1, E. Aubert1, V. Ferretti2, E. Espinosa1, P.S.P. Silva3, L.C.J. Pereira4, M.R. Silva3
1Vandoeuvre les Nancy, Nancy, France
mahjouba_bennasr@yahoo.fr
2Center for Structural Diffractometry, Ferrara, Italy
3University of Coimbra, Coimbra, Portugal
4Instituto Superior Tecnico, UTL, Bobadela LRS, Portugal
Ключевые слова: coordination compounds, copper(II) complex, crystal structure, magnetism, IR spectroscopy, cryomagnetic
Страницы: 1616-1623

Аннотация >>
A new Cu (II) complex with bidentate o-phenanthroline (phen) ligand, ([Cu(phen)]2(H2PO4)2××HPO4)2(H3PO4)4, has been synthesized and characterized by single crystal X-ray diffraction, IR spectroscopy and magnetic data. The crystal structural analysis shows that the title compound contains two phosphate-bridged dimeric units ([Cu(phen)]2(H2PO4)HPO4), which are crystallographically independent. In these units, each copper atom is five coordinated and the geometry around the Cu(II) can be described as slightly distorted square-based pyramidal, with parameter varying between 0.001 and 0.04. The crystal structure is stabilized by O-H…O and C-H…O hydrogen bonds between the dimeric units and the phosphoric acid molecules. In addition, the organic ligands are associated by π-π stacking interactions between neighboring non-nitrogen aromatic rings. The infrared spectrum recorded at room temperature was interpreted on the basis of data published in the literature. The magnetic susceptibilities data show a weak intra-dimer ferromagnetic interaction with J = 31.8 K.

DOI: 10.15372/JSC20150815
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16.
HALIDE COPPER(II) COMPLEXES OF AROMATIC N-DONOR CONTAINING LIGANDS: STRUCTURAL, MAGNETIC AND REACTIVITY STUDIES

A. Aguirrechu-Comerуn1, J. Pasбn1, J. Gonzбlez-Platas1, J. Ferrando-Soria2, R. Hernбndez-Molina3
1Universidad de La Laguna, Tenerife, Spain
2Texas A&M University, Texas 77842, USA
3Instituto Universitario de Quimica Bioorganica, La Laguna, Tenerife, Spain
rrhernan@ull.es
Ключевые слова: copper, structures, halides, magnetism
Страницы: 1624-1632

Аннотация >>
The preparation of four new copper(II) complexes with different N-donor ligands [CuBr2×(2-benzylpyridine)2] (1), [CuBr2(2-benzylpyridine)(2,2'-bipyridine)]×H2O (2), [CuBr2(3-methyl-2-phenylpiridine)2] (3), [Cu(picolinate)2]×KI (4) from copper(I) halides as starting material is described. During the preparation of compound 4 a ligand oxidation reaction took place to give the picolinate ligand starting from 2-(2-methylaminoethyl)pyridine. The complexes were characterized by elemental analyses, IR spectroscopy and crystallographic studies. Single crystal X-ray diffraction analysis of the complexes reveals their monomeric penta- and tetracoordinated nature. For all compounds, the copper(II) present a common square planar coordination except for compound 2 which is five coordinated in a quasi-square pyramidal configuration with t of 0.29. The Cu-N distances for these compounds are in the range of 1.959(4)-2.041(3) Å, Cu-O distance was 1.961(3) Å and Cu-Br distances were in the range of 2.4052(4)-2.4381(6) Å for the square base configuration while for apical distance it was 2.6745(7) Å. Magnetic properties have been investigated for all compounds in the temperature range 2-300 K. Compound 1 shows weak antiferromagnetic intermolecular interaction.

DOI: 10.15372/JSC20150816
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17.
CRYSTAL STRUCTURE AND FLUORESCENCE OF A 1D ZINC(II) COORDINATION POLYMER BASED ON A SEMI-RIGID bis(BENZIMIDAZOLE) LIGAND

W.-L. Hou1, G.-Y. Dong2, X.-X. Wang2, K. Van Hecke3
1Hebei Normal University of Science and Technology, Qinhuangdao, Hebei, P. R. China
wenlonghou@126.com
2Hebei United University, Tangshan, Hebei, P. R. China
3Ghent University, Ghent, Belgium
Ключевые слова: bis(benzimidazole) ligand, crystal structure, fluorescence, zinc(II) complex
Страницы: 1633-1637

Аннотация >>
A new Zn(II) coordination polymer, {[Zn(npht)(L)0.5(H2O)]×H2O} n (L = 1,4-bis(2-methylbenzimidazol-1-ylmethyl)benzene, H2npht = 3-nitrophthalic acid) has been hydrothermally synthesized and characterized by elemental analysis, IR, XRPD, and single-crystal X-ray diffraction. The Zinc(II) coordination compound exhibits a 1D linear chain, which is further assembled into a 2D supramolecular layer via two modes of classial hydrogen bonding interactions. The fluorescence properties and thermal stability of the complex have been investigated in the solid state.

DOI: 10.15372/JSC20150817
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18.
CRYSTAL STRUCTURE AND FLUORESCENCE OF A 2D CADMIUM(II) COORDINATION POLYMER BASED ON FLEXIBLE bis(2-METHYLBENZIMIDAZOLE) AND BENZENEDICARBOXYLATE Co-LIGANDS

H.H. Li, Y.Q. Zhao, G.Y. Li, G.H. Cui
Hebei United University, Tangshan, Hebei Province, P. R. China
tscghua@126.com
Ключевые слова: bis(benzimidazole), Cd(II) complex, crystal structure, fluorescence
Страницы: 1638-1641

Аннотация >>
A new coordination polymer, {[Cd(bbmb)(bdc)]} n (bbmb = 1,1¢-(1,4-butanediyl)bis-(2-methylbenzimidazole), H2bdc = 1,3-benzenedicarboxylic acid) was synthesized under hydrothermal conditions. The complex was structurally characterized by single crystal X-ray diffraction analyses, infrared spectroscopy (IR), elemental analyses. The compound crystallizes in the monoclinic system, space group P 21/ c with a = 10.860(6) Å, b = 13.115(7) Å, c = 21.009(9) Å, b = 120.94(2)°, V = 2567(2) Å3, Z = 4, C28H26CdN4O4, Mr = 594.93, Dc = 1.540 g/cm3, m = = 0.893 mm-1. Each cadmium center is six coordinated with four O atoms from two bdc2- anions, and two N atoms of two bbmb ligands. The complex features a 4-connected 2D (4, 4) sheet with a point symbol {42.62}. Fluorescence properties of the title complex were investigated.

DOI: 10.15372/JSC20150818
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19.
A TWO-DIMENSIONAL YTTRIUM-ORGANIC COORDINATION POLYMER CONTAINING INFINITE {[Y4(m3-OH)4]8+}n CHAIN

X. Li
Zunyi Normal College, Zunyi 563002, P. R. China
xflichem@163.com
Ключевые слова: yttrium, coordination polymer, crystal structure, hemimellitic acid
Страницы: 1642-1647

Аннотация >>
A two-dimensional (2D) coordination polymer, formulated as [Y4(m3-OH)4(hma)(cba)5] n × × n (Hcba) (1), is synthesized by the synergistic coordination of hemimellitate (H3hma) and 4-chlorobenzoate (Hcba) ligands with Y2O3 under hydrothermal conditions. It has been characterized by single-crystal X-ray diffraction, powder XRD, thermogravimetric analysis, elemental analysis and infrared spectroscopy. Single-crystal X-ray diffraction reveals that it crystallizes in the triclinic crystal system, P space group. Unit cell parameters: a = 11.0280(6) Å, b = 14.5791(10) Å, c = 18.9515(12) Å, a = 72.233(6)°, b = 82.641(5)°, g = 70.933(5)°, V = 2741.1(3) Å3, Z = 2. The asymmetric unit contains a [Y4(m3-OH)4]8+ core which is extended into an infinite {[Y4(m3-OH)4]8+} n chain along the direction of a axis. Every {[Y4(m3-OH)4]8+} n chain is further connected to two neighboring chains by hma3- ligands along the direction of b axis, forming a 2D yttrium-organic layer in the ab plane. Adjacent layers are further packed with each other via hydrophobic interactions to form a three-dimensional (3D) structure.

DOI: 10.15372/JSC20150819
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20.
СТРОЕНИЕ ПОЛИМОРФНЫХ МОДИФИКАЦИЙ КОМПЛЕКСНЫХ ФТОРИДОВ ЦИРКОНИЯ И ГАФНИЯ С КАТИОНОМ 4-АМИНО-1,2,4-ТРИАЗОЛИЯ (C2H5N4)2MF6 (M = Zr, Hf, ZrxHf1-x)

А.В. Герасименко, Р.Л. Давидович, М.А. Пушилин, В.Б. Логвинова
Институт Химии ДВО РАН, 690022 Россия, Владивосток, пр-т 100 лет Владивостоку, 159
Ключевые слова: синтез, кристаллическая структура, комплексный фторид, цирконий, гафний, полиморфная модификация, конформер, 4-амино-1,2,4-триазол, synthesis, crystal structure, complex fluoride, zirconium, hafnium, polymorph, conformer, 4-amino-1,2,4-triazole
Страницы: 1648-1656

Аннотация >>
Впервые синтезированы и структурно исследованы новые гибридные органически-неорганические комплексные фториды циркония и гафния с катионом 4-амино-1,2,4-триазолия (C2H5N4)2MF6 (M = Zr, Hf, Zr x Hf1- x ), кристаллизующиеся в двух полиморфных модификациях: моноклинной ( P 21/ n , Z = 4) и триклинной ( P , Z = 2). Структуры обеих модификаций построены из связанных водородными связями N-H⋯F и C-H⋯F катионов 4-амино-1,2,4-триазолия, протонированных по атому азота в положении 1, и комплексных анионов [M2F12]4- - центросимметричных димеров образованных из реберносвязанных пентагональных бипирамид MF7 (M = Zr, Hf, Zr x Hf1- x ). Установлено, что в исследованных структурах катионы 4-амино-1,2,4-триазолия присутствуют одновременно в виде цис- и транс- конформеров. Обсуждается характер упаковки структурных единиц в элементарных ячейках исследованных кристаллов, а также строение нейтральной и протонированной форм 4-амино-1,2,4-триазола.

DOI: 10.15372/JSC20150820
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21.
CHARACTERIZATION OF AN INORGANIC-ORGANIC HYBRID POLYOXOMOLYBDATE (C6H18N2)2[H2Mo7O24]x7H2O

M.M. Ftini
Faculte des sciences Monastir, Monastir, Tunisie
mohamedmongi@yahoo.fr
Ключевые слова: synthesis, polyoxometalate, organic-inorganic hybrid solids, cyclic voltammetry, UV visible spectrum
Страницы: 1657-1663

Аннотация >>
A novel inorganic-organic hybrid salt, hexanediammonium heptamolybdate (C6H18N2)2[H2Mo7O24]×7H2O has been synthesized and characterized by elemental analyses, IR, TGA, cyclic voltammetry, UV and X-ray single crystal diffraction. It crystallizes in triclinic space group P -1 with a = 10.0619(2) Å, b = 12.059(2) Å, c = 20.044(3) Å, a = 97.06(1)°, b = 91.56(1)°, g = 110.59(2)° and Z = 2. The crystal structure shows that seven MoO6 distorted octahedra share edges which have four ranges of Mo-O bond distances. The heptamolybdate anion of the crystal has approximate mm 2 point symmetry and its structure is similar to that observed in other heptamolybdates. The titled compound consists of the protonated hexanediamine cations and the inorganic [H2Mo7O24]4- oxomolybdate anions, linked by hydrogen-bonding interactions.

DOI: 10.15372/JSC20150821
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22.
STUDIES ON SPECTROSCOPIC AND CRYSTAL STRUCTURE OF DICHLORO CARBONYL DIPYRIDINE TRIPHENYLARSINE RUTHENIUM(II) COMPLEX

M. Gowri1, T. Srinivasan2, D. Velmurugan2
1Avinashilingam University for Women, Coimbatore - 641 043, Tamilnadu, India
sriadit.gowrisuresh@gmail.com
2University of Madras, Guindy Campus, Chennai - 600 025, Tamilnadu, India
srini771@gmail.com
Ключевые слова: Ru(II) complex, triphenyl arsine, pyridine, chloride, carbonyl complex, crystal structure
Страницы: 1664-1667

Аннотация >>
The title complex [Ru(Cl)2(CO)(py)2(AsPh3)], was synthesized and characterized. The molecular structure and crystal structures are determined by X-ray crystallography. The dihedral angle between the two cis -pyridine rings is 73.3(2)°, which shows that they are almost orthogonal to each other. The molecular structure is stabilized by inter-molecular and intra-molecular C-H…Cl interactions. The molecular structure is further stabilized by interactions between the aromatic rings.

DOI: 10.15372/JSC20150822
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23.
КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА [Rh(H2O)5Cl](C7H7O3S)2 И Cs[Rh(H2O)5NO3](C7H7O3S)3xH2O

С.Н. Воробьева1,2, И.А. Байдина1, А.В. Беляев1, И.В. Корольков1,2, Н.И. Алферова1
1Институт неорганической химии им. А.В. Николаева СО РАН, 630090 Россия, Новосибирск, пр. Академика Лаврентьева, 3
shagab@ngs.ru
2Новосибирский национальный исследовательский государственный университет, 630090 Россия, Новосибирск, ул. Пирогова, 2
Ключевые слова: родий, ацидопентааквакомплексы, координационные соединения, кристаллическая структура, rhodium, acido-penta-aqua complexes, coordination compounds, crystal structure
Страницы: 1668-1674

Аннотация >>
Определены кристаллические структуры соединений состава [Rh(H2O)5Cl](C7H7O3S)2 (I) и Cs[Rh(H2O)5NO3](C7H7O3S)3×H2O (II). Кристаллографические данные для I: a = 10,063(10), b = 7,771(8), c = 13,524(15) Å, b = 100,44(3)°, пространственная группа P 21, Z = 2, d выч = 1,823 г/cм3; для II: a = 16,221(3), b = 9,646(19), c = 21,307(4) Å, b = 92,06(3)°, пространственная группа P 21, Z = 8, d выч = 1,833 г/cм3. Соединения охарактеризованы методами ИК спектроскопии и РФА. Атомы родия имеют искаженно октаэдрическое окружение, включающее пять атомов кислорода координированных молекул воды и один хлорид-ион (I)/атом кислорода нитрат-иона (II) с расстояниями: Rh-OH2O 1,993-2,075 и Rh-Cl 2,270 Å для I, Rh-OH2O 1,996-2,031 и Rh-ONO3 1,990 Å для II.

DOI: 10.15372/JSC20150823
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24.
CHARACTERIZATION AND CYTOTOXIC PROPERTY OF A LADDER-LIKE POLYMERIC SILVER(I) COMPLEX DERIVED FROM 3-AMINOPYRAZINE-2-CARBOXYLIC ACID

G.-S. Li, H.-L. Zhang
Zhengzhou University of Light Industry, Zhengzhou 450002, P. R. China
gangsen_li@126.com
Ключевые слова: silver complex, polymeric complex, 3-aminopyrazine-2-carboxylate, crystal structure, cytotoxicity
Страницы: 1675-1680

Аннотация >>
A novel ladder-like polymeric silver(I) complex, [Ag2L2] n ×2 n H2O, where L is 3-aminopyrazine-2-carboxylate, was obtained by the reaction of 3-aminopyrazine-2-carboxylic acid and silver oxide in aqueous ammonia. The complex was characterized by elemental analysis, IR spectra and single crystal X-ray determination. The smallest repeat unit contains a [Ag2L2] moiety and two water molecules. The Ag⋯Ag distance is 3.176(1) mmol. Each Ag atom is in a Y-shaped coordination, with one carboxylate O and two pyrazine N atoms from two ligands. In the crystal structure of the complex, the dinuclear silver moieties are linked through 3-aminopyrazine-2-carboxylate ligands, to form 1D ladder-like chain along the b axis. The water molecules are linked to the silver chain through hydrogen bonds. There are p⋯p interactions between the chains. The complex showed effective cytotoxic property on human lung cancer cell line A549.

DOI: 10.15372/JSC20150824
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25.
A NEW CRYSTALLINE FRAMEWORK FORMED FROM 1,4-bis(4-PYRIDYLMETHYL)PIPERAZINE AND Cd(NO3)2: INTERPENETRATING MOLECULAR LADDERS FROM T-SHAPED BUILDING BLOCKS

Y.Y. Li, L. Wang, J. Zhang, C. Ma, S.K. Liang, L.F. Li, F.C. Zhao, Y. Meng, E.J. Gao
Shenyang University of Chemical Technology, Shenyang, 110142, P.R. China
enjungao@163.com
Ключевые слова: 1,4-bis(4-pyridylmethyl)piperazine, T-shaped building blocks, metal complex
Страницы: 1681-1684

Аннотация >>
Coordination of a pyridine-based bridging ligand, 4-bpmp, with cadmium nitrate afforded an infinite ladder-type complex {[Cd(4-bpmp)2(H2O)Cl2]} n (A) (4-bpmp = 1,4-bis(4-pyridylmethyl)piperazine) containing T -shaped building blocks. IR spectra, elemental analysis, and X-ray single-crystal diffraction were carried out to determine the composition and crystal structure of complex A. Inclined interpenetration of infinite ladders was observed in the solid structure. The combined work demonstrates the ability of bipyridyl coordination polymer leads to a novel metal complex with impressive structural motif.

DOI: 10.15372/JSC20150825
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26.
КРИСТАЛЛИЧЕСКИЕ СТРУКТУРЫ ГЕПТАФТОРИДОТАНТАЛАТОВ(V) С МОНО- И ДИПРОТОНИРОВАННЫМ КАТИОНОМ 4-АМИНО-1,2,4-ТРИАЗОЛИЯ

А.А. Удовенко, Р.Л. Давидович, В.Б. Логвинова
Институт химии ДВО РАН, 690022 РОССИЯ, ВЛАДИВОСТОК, пр-т 100 лет Владивостоку, 159
udovenko@ich.dvo.ru
Ключевые слова: гептафторидотанталат(V), кристаллическая структура, комплексный анион, 4-амино-1,2,4-триазол, моношапочная тригональная призма, пентагональная бипирамида, heptafluoridotantalate(V), crystal structure, complex anion, 4-amino-1,2,4-triazole, monocap trigonal prism, pentagonal bipyramid
Страницы: 1685-1690

Аннотация >>
Определены кристаллические структуры впервые синтезированных гептафторидотанталатов(V) с моно- и дипротонированным катионом гетероциклического основания 4-амино-1,2,4-триазолия (C2H5N4)2TaF7 и (C2H6N4)TaF7×H2O. Ромбические кристаллы (C2H5N4)2TaF7 (пр. гр. Cmc 21) образованы комплексными анионами [TaF7]2- с конфигурацией моношапочной тригональной призмы и монопротонированными катионами (C2H5N4)+, один из которых статистически разупорядочен. Кристаллическая структура (C2H6N4)TaF7×H2O (пр. гр. Pna 21) составлена из пентагонально-бипирамидальных комплексных анионов [TaF7]2-, дипротонированных катионов (C2H6N4)2+ и молекул кристаллизационной H2O. В структуре I катионы (C2H5N4)+ присутствуют одновременно в виде цис- и транс- конформеров. Образование дипротонированного катиона 4-амино-1,2,4-триазолия (C2H6N4)2+ установлено впервые. Посредством ионных взаимодействий и водородных связей N-H⋯F, N-H⋯N и O-H⋯F структурные элементы I и II объединяются в трехмерное образование.

DOI: 10.15372/JSC20150826
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27.
[Au(C9H19N4)](ReO4)2. СИНТЕЗ, КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА, ТЕРМИЧЕСКИЕ СВОЙСТВА

В.А. Афанасьева1, Л.А. Глинская1, Д.А. Пирязев1, С.А. Громилов1,2
1Институт неорганической химии им. А.В. Николаева СО РАН, 630090 Россия, Новосибирск, пр. Академика Лаврентьева, 3
l311@niic.nsc.ru
2Новосибирский национальный исследовательский государственный университет, 630090 Россия, Новосибирск, ул. Пирогова, 2
Ключевые слова: золото, рений, тетраазаметаллоцикл, комплексная соль, рентгеноструктурный анализ, рентгенофазовый анализ, кристаллохимия, термолиз, gold, rhenium, tetraazametallocycle, complex salt, single crystal X-ray diffraction analysis, powder X-ray diffraction analysis, crystal chemistry, thermolysis
Страницы: 1691-1698

Аннотация >>
Синтезирован перренат ациклического тетраазаметаллокомплекса золота(III) [Au(C9H19N4)](ReO4)2. 3D кристаллическая структура комплекса стабилизирована слабыми вторичными взаимодействиями (водородными связями N-H…O, C-H…O, С-H…Au и контактами Au…O). Методом трансляционных подрешеток показано, что мотив расположения катионов можно рассматривать как псевдогексагональный. Продуктом термического разложения [Au(C9H19N4)](ReO4)2 в атмосфере водорода является смесь нанокристаллических фаз (ГПУ-фазы на основе Re и Au) с размерами областей когерентного рассеяния 24 и 34 нм соответственно.

DOI: 10.15372/JSC20150827
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28.
DIFFERENT PERIPHERAL SUBSTITUTED PHTHALOCYANINES: SYNTHESIS, CHARACTERIZATION, AGGREGATION BEHAVIOR, ANTIOXIDANT AND ANTIBACTERIAL ACTIVITY

M. Celebi1, M.S. Agirtas1, A. Dundar2
1Yuzuncu Yil University, 65080, Van, Turkey
salihagirtas@hotmail.com
2Mardin Artuklu University, 47000, Mardin, Turkey
Ключевые слова: synthesis, metal, phthalocyanines, aggregation, antioxidant, antibacterial activity
Страницы: 1699-1705

Аннотация >>
In this study, a novel phthalonitrile, 4-chloro-5-(2-((2-hydroxyethyl)( p -tolyl)amino)ethoxy)phthalonitrile (3), and its metallophthalocyanine derivatives (4-6) are prepared by cyclotetramerization with appropriate metal salts in dimethylformamide. The newly prepared compounds have been characterized by several spectroscopic techniques. All compounds are evaluated for their antioxidant and antibacterial potential. For the antioxidant studies, three tests are applied; DPPH (2,2-diphenyl-1-picrylhydrazylradical) scavenging, metal chelating and reducing power activity. Compound 4 exhibits the best DPPH scavenging activity as 35.2 % at 100 mg/L concentration. The metal chelating activities of compounds 3 and 4 are 69.7 % and 56.4 %, respectively. Reducing power activities of compounds 3 and 4 are higher than a-tocopherol which is used as positive control. All compounds show moderate antibacterial activity when compared to the standard antibiotics, amikacin and tetracycline.

DOI: 10.15372/JSC20150828
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29.
A NEW TETRANUCLEAR DISTORTED OPEN-CUBANE COPPER(II) SCHIFF BASE COMPLEX: STRUCTURAL, SPECTRAL AND MAGNETIC CHARACTERIZATIONS

E. Gungor1, H. Kara1,2
1Balikesir University, Balikesir, Turkey
egungor@balikesir.edu.tr
2Mugla Sitki Kocman University, Mugla, Turkey
Ключевые слова: Schiff base, tetranuclear copper(II) complex, antiferromagnetic interaction
Страницы: 1706-1712

Аннотация >>
A new tetranuclear complex [Cu4(L)4] (1) (H2L = N-(2-hydroxyethyl)-3-metoxysalicylaldimine) has been synthesized and characterized by crystal structure analysis and magnetic susceptibility. Single-crystal X-ray diffraction studies reveal that complex 1 contains three independent Cu4O4 open-cubane cores of 4+2 type (four short and two long Cu⋯Cu distances), where the copper(II) centers are linked by alkoxo-bridges. Each copper(II) ion have a distorted square-pyramidal geometry. Variable-temperature magnetic susceptibility measurements on the tetranuclear complex 1 in the range 2-300 K indicate dominant antiferromagnetic coupling ( J = -108.46) between copper(II) centers.

DOI: 10.15372/JSC20150829
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30.
STRUCTURAL CHARACTERIZATION AND ANTIMICROBIAL ACTIVITY OF A SILVER(I) COMPLEX OF ARGININE

S. Ahmad1, A. Yousaf1, M.N. Tahir2, A.A. Isab3, M. Monimul-Mehboob3, W. Linert4, M. Saleem5
1University of Engineering and Technology, Lahore 54890, Pakistan
saeed_a786@hotmail.com
2University of Sargodha, Sargodha, Pakistan
3King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
4Vienna University of Technology, A-1060 Vienna, Austria
5Jubail University College, P. O. Box 10074, Jubail Industrial City 31961, Saudi Arabia
Ключевые слова: synthesis, silver nitrate, amino acids, arginine, crystal structure
Страницы: 1713-1717

Аннотация >>
A silver(I) complex of arginine (arg), [Ag(arg)]NO3×0.5H2O (1) was prepared and characterized by elemental analysis, IR and NMR spectroscopy, and X-ray crystallography. The IR and NMR spectroscopic data confirmed the coordination of the ligand to silver(I). The structure of 1 shows that it is polymeric with each silver atom bound to the carboxyl O atom of one arginine ligand and to the amino N atom of another adopting a linear coordination environment. The two coordinate N-Ag-O units are repeated to form infinite chains. The molecular structure is stabilized by N-H…O and C-H…O hydrogen bonds. Antimicrobial activities of the complex were evaluated by minimum inhibitory concentration against gram-negative bacteria ( E. coli , P. aeruginosa ), molds ( A. niger, P. citrinum ) and yeasts ( C. albicans, S. cerevisiae ).

DOI: 10.15372/JSC20150830
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