Home – Home – Jornals – Professional Education in the Modern World 2014 number 1

An algorithmic approach and software for solving the problem of search for statistically significant overrepresented biological characteristics of genes from a given set are proposed. The problem is related to implementation of permutation (randomization) tests well known in biology. Parallel software based on the potential parallelization of the permutation test is developed and implemented on GPUs. The efficiency of application of this software on empirical materials is estimated.

The article discusses the real state and perspectives of legal regulation of the electronic educational space. The authors believe that the electronic educational environment cannot be considered as a simple invariant of the educational space. Dramatic expansion of the actors, interacting in the “field” of electronic space, leads to new challenges of its legal regulation. The analysis of the available today in Russia legal framework, including the new Federal Law “On Education in the Russian Federation” and the Federal Law number 11 dated February 28, 2012 , not only shows their timeliness but also allows identifying their lack of legal format for the existence of full legal regulation. This results in a kind of declarative nature of the rules and their partial diffusion towards ethical orientation. The latter is not normative and cannot be such, so the multiple abstractions resulting in the formation of educational and legal space cannot be resolved on the basis of ethical principles. It is especially topical for the educational and legal space of Russia, which is experiencing a difficult transition period in its development.

The article provides an analytical review of the most appropriate from the point of view of the author methodological approaches to studying very topical problems of integration of education and law. At that, law and education are considered only as social institutions, regardless of their other characteristics. Among the possible methodological approaches the author indicates the systemic, activity-based and the socio-cultural ones. However, according to the author, the most appropriate one is the neo-institutional approach. The author argues that the underlying principles of this approach can more fully analyze the current state of integration of education and law and identify the trends of their subsequent functioning. The author believes that the civil society should become the main sector of the development of integration as interaction. It is the civil society (as an underdeveloped subject of education and law today) that can act as a generalizing entity in shaping the educational legal space. At the same time, the affirmation of the person as the subject of education and law in the discourse of the integration problem of these two social institutions (as a plane of the activity and neo-institutional approach) allows the author to formulate an opinion that the neo-institutional approach in this perspective needs to be modified.

The search for the ways to overcome the education crisis in modern Russia suggests the identification of the prerequisites of innovation activities carried out within the legal field. The aim of the article is to reveal the ontological foundations of the new and traditional in law and education. The article solves the following problems: a) clarification of the content of the terms «liberalism», «traditionalism», «positive law», «natural law»; b) justification of the thesis that positive and natural law is the form of expression of the contradiction between liberalism and traditionalism. The authors use the method of historical and logical unity and the dialectical method in the research. The results of the research: a) the principles of the cosmological variation of natural law are the legal basis of traditionalism in education; b) positive law is the legal basis of pedagogical innovation activities. Conclusion: innovations in the legal and pedagogical space are the result of the transformation of general algorithms of being, caused by the interests and needs of the subjects of law and education.

The article examines the origins of modern professional education, which are rooted in the age of Enlightenment which brought natural justice as a hope for a change in human nature. Natural justice has captured the minds of many educators including those in Russia who became its theorists. Thanks to their work, the idea of perfection of man has found the real embodiment. Free formation of man as a person, his entering the society, open manifestation of his abilities and natural capacity allowed to speak about his rise to the top of mastership and about him as a professional. The current Russian professional education, which creates today the world of higher values presented in the individual abilities to creativity and skills, should take into account the educational ideals identical to the person’s psychological culture.

In the article, there is considered the concept of the distance learning technologies together with their applications in the science of law. These technologies promote the involvement of additional students and expand the education market by eliminating the problems associated with the full-time studying and going away from the place of residence. At that, there are outlined the main problems in the formation of an integral system of distance legal education. There are proposed the basic ways of realization of the process of distance education in jurisprudence. There are addressed the issues of compliance to a single educational standard regardless of the location of the educational institution and the students. There is considered not only the mastering of professional knowledge but also of the competence, i.e. the ability to perform professional activities in this new, specific form of training, which is somewhat different from the usual forms of full-time or extramural learning. We consider some didactic principles of distance training, aimed at exploring contemporary issues of didactics, pedagogical knowledge systematization and consistent access to their practical application.

The philosophers claim that the philosophic category of “quantity” always evolves into “quality”. However, this quantity is not always positive. There has arisen such problem of non-positive transition of the quantity the new laws, adopted by the legislative power of Russia, to their quality. The aim of the article is to outline, on the basis of the analysis made by the authors, the main problems of quantity and quality of legislation of Russian Federation; and also to demonstrate the authors’ own vision of the ways of solving this topical problem.

In the article, on the example of teaching a course of logic and its first topics in the Law Institute, there are considered the following aspects of the education-upbringing process: adequate understanding of the issues and adequate mastering by the students of the studied material; creative, critical, dialectical-materialistic approach to the theory and practice, introducing of the freshmen to the research work, reflection and practical realization of the unity of education and upbringing, the result of which should become the development of personality of the student, formation of the attitude of citizenship, patriotism, professionalism, positive moral qualities.

The article proposes to consider five levels of the philosophical culture of the future expert: the anthropological, gnoseological, ethical-axiological, methodological and ontological ones. The ontological level is analyzed on the example of the problem of a legal norm and the problem of discrepancy of social and legal being. On the ontological level, there is revealed the possibility or lifelessness of a certain way of law application in the existence of the state, the connection or split between a given way of law implementation and the existing reality. The themes of difficult relationship between the person and the law, the law and justice, justice and morals have been long ago identified in philosophy as “eternal”, because each generation and each person have to solve them anew. The legal thinking is a difficult system-forming phenomenon. As the world outlook of the future expert, the legal thinking is formed in a complex way, on the basis ofinterconditionality of all the studied humanitarian and special disciplines. But the philosophy plays the integrating role in this process. In the course of training, the philosophy has to be perceived as complete knowledge which becomes complicated in the process of personal development of the person as the citizen of the country.

The B3LYP method within DFT and the ab initio МР2 method with an extended 6-311++G(3df,3pd) basis set are employed to calculate the adiabatic bound state of an excess electron in (H₂O)₆^¯water and (NH₃)₁₃^¯ ammonium clusters. Adiabatic electron affinity of (H₂О)₆ and (NH₃)₁₃ clusters is 0.03—0.18 eV and 0.18 eV respectively. The calculated vertical binding energies of the excess electron in anionic clusters ((H₂O)₆^¯ 0.37÷0.66 eV and (NH₃)₁₃^¯ 0.26 eV) agree well with the experimental values of 0.50 eV and 0.22 eV obtained from photoelectron spectra. A cavity model of solvated electrons in water and ammonium is considered.

Geometric parameters of 5-methylresorcinol (MR) molecules in different spin states (^1,3,5MR) and its complexes with oxygen (^1,3(O₂–MR)) are determined within the DFT/B3LYP method. Cross-sections of potential energy surfaces of the formation reaction of the intermolecular complex ^1,3(O₂–MR) are plotted in MCSCF functions by the MRCI method. With regard to the spin-orbit interaction the moments of spin-allowed and spin-forbidden transitions of the complexes are calculated and the possibility of spin conversion in ³O₂ under the effect of MR is analyzed.

Structural and thermodynamic characteristics of molecular and ionic complexes of aluminum trichloride with pyrazine (pyz) and 4,4'-bipyridyl (bipy) are calculated at the RI-BP86/def2-SVP level. It is found that for molecular 2AlCl₃·3L and 4AlCl₃·3L complexes an energy difference between isomers does not exceed 4 kJ/mol, and the rotation barrier of the AlCl₃ moiety relative to the N–Al–N bond does not exceed 24 kJ/mol. A comparison of the stability of molecular and ionic complexes of aluminum in the gas phase shows that the maximum energy difference is ~60 kJ/mol. For L = pyz the molecular complex is more stable whereas for L = bipy it is the ionic one.

Quantum chemical B3LYP/cc-pVTZ, PBE0/cc-pVTZ, and MP2(full)/6-311G(d,p) methods are used to calculate the structural parameters of dodecasilsequioxane H₁₂Si₁₂O₁₈ and the H₁₂Si₁₂O₁₈⁺ cation. According to DFT/cc-pVTZ calculations the energy of H₁₂Si₁₂O₁₈(D_6h) is 1.3-1.7 kcal/mol higher than the energy of H₁₂Si₁₂O₁₈(D_2d). A reduction of the basis set results in a greater energy difference of H₁₂Si₁₂O₁₈ isomers. For the cation ²B_2u and ²B₁ electronic states are obtained, which correspond to symmetric equilibrium structures H₁₂Si₁₂O₁₈⁺ (D_6h) and (D₂) respectively. For the He@H₁₂Si₁₂O₁₈ endocomplex the D_2d symmetry is obtained; for He₂@H₁₂Si₁₂O₁₈ the D_2h symmetry; and for H₂@H₁₂Si₁₂O₁₈ the D_6h symmetry.

Density functional theory (DFT) is used to investigate the structural properties of Ni(II) cubane [Ni₄(ampdH)₄Cl₄]·MeCN. The structural features and ground state geometry calculations are computed at the B3LYP/6-31G* (LANL2DZ) level of theory. We shed light on the highest occupied molecular orbital and lowest unoccupied molecular orbital. The absorption spectrum is calculated using time-dependent DFT. The absorption wavelengths are calculated using different functionals, i.e., pw91pw91, B3LYP, BHandHLYP, CAM-B3LYP, LC-BLYP, and M06. The LC-BLYP is in good agreement with the experimental data.

AMYR is a computer program for the calculation of molecular associations using Fraga's pairwise atom-atom potential. The interaction energy is evaluated through a 1/R expansion. A pairwise dispersion energy term is included in the potential and corrected by a damping function. The program carries out energy minimizations through variable metric methods. The new version allows for the stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues. AMYR model is used for the first time in a calculation of quinoxaline, 3-chloroquinoxaline, and 3-methylquinoxaline molecules interacting with some water molecules. Intermolecular interaction energies are obtained and the stable conformation is determined in each case. The change conformation was considered at α ≈ (CNC) angle when the solute molecules are surrounded by n water molecules (1 ≤ n ≤ 6).

Synthesis procedures for coordination compounds of iron(II) 1,5,6,10-tetra(R)-7,8-dicarba- nido-undecaborates(-1) (carboranes) with tris(pyrazol-1-yl)methane (HC(pz)₃) of the composition [Fe{HC(pz)₃}₂]A₂· nH₂O (А = (7,8-С₂B₉H₁₂)^– ( I), (1,5,6,10-Br₄-7,8-С₂B₉H₈)^– ( II), (1,5,6,10-I₄-7,8-С₂B₉H₈)^– ( III), n = 0-2) are developed. The compounds are studied by static magnetic susceptibility in the temperature range of 160-500 K, electron (diffuse reflectance spectra), IR, and Mössbauer spectroscopy methods. It is shown that the complexes have high-temperature spin-crossover ¹А₁ ⇔ ⁵Т₂. Transition temperatures ( Т_с ) for I-III are 370 K, 380 K, and 400 K respectively. Spin-crossover is accompanied by thermochromism (color change: pink ⇔ white).

A single crystal X-ray diffraction study of 1-(1-naphthyl)-2-thiourea (1) C₁₁H₁₀N₂S indicates crystallization in the monoclinic space group C2/c, Z = 8, with unit cell parameters a = 15.3864(14) Å, b = 7.6090(7) Å, c = 17.0836(16) Å, β = 91.7420(30)°. In the crystal structure, two components of 1 are connected via intermolecular NH…S hydrogen bonds (the N…S distance of 3.371 Å). In 1 there is an NH…π interaction (with the N…π distance of 3.804 Å and a possible N-H…π distance of 3.196 Å). The calculations of 1 at the B3LYP/ cc-pVTZ, RHF/ cc-pVTZ, RIMP2/ cc-pVDZ, and RIMP2/ cc-pVTZ levels of theory can almost reproduce the X-ray geometry. In addition, the binding energies of a dimer of 1 calculated by RIMP2 using the cc-pVDZ and cc-pVTZ corrected BSSE basis sets are -36.1 kJ/mol and -41.7 kJ/mol. The results suggest that complex 1 is significantly important for the attractive intermolecular interaction in 1.

The X-ray diffraction analysis is used to study aqueous solutions of lutetium chloride in a wide concentration range under standard conditions. Small angle peaks on the functions of the X-ray scattering intensity and the maxima of radial distribution functions of the atomic-electron density are interpreted. It is found that highly concentrated solutions are characterized by a unique quasi-crystalline structure distinguished by short- and long-range ordering. Dilution of solutions results in that the own structure of the solvent starts to play the major role in the structure of the systems. It is established for the first time that small angle peaks on the scattering intensity functions are also manifested for diluted solutions, which indicates that long-range ordering is preserved in them.

The Raman spectra of the mixtures containing the low-temperature ionic liquid ethylmethylimidazolinium bis(trifluoromethanesulfonyl)imide (EMIIm), the salt component lithium bis(trifluoromethylesulfonyl)imide (LiIm), and the aprotic solvent ethylene carbonate (EC) are studied. It is found that the addition of the lithium salt to the ionic liquid results in the formation of ion pairs or more complex cation-anion aggregates. Dilution of these systems with ethylene carbonate leads to the solvation of lithium ions.

We study the partial volumes of amino acids in aqueous magnesium and sodium sulfate solutions, which have a different effect on the structure of water, and calculate the structural parameters of hydrated complexes of NH₃⁺ and COO^- groups: hydration numbers and water volumes inside and outside the hydration shell. The hydration numbers are given as a sum of the contributions of the interactions in the ternary (water-salt-amino acid) and binary (water-salt) systems.

Crystallographic analysis of three complex sulfides with the C2/m symmetry (minerals rouxelite Cu₂HgPb₂₂Sb₂₈S₆₄(O,S)₂, felbertalite Cu₂Pb₆Bi₈S₁₉, and marrucciite Hg₃Pb₁₆Sb₁₈S₄₆) established the fact of pseudotranslational ordering of both cations and separately anions by the families of crystallographic planes forming regular cationic and anionic sublattices respectively. One- and two-dimensional fragments of structures close in geometry to the PbS archetype are distinguished, which correlates with the conception of È. Makovicky’s school on the boxwork architecture of sulfosalts.

By powder X-ray diffraction the structure of the monoclinic modification of Re₃B is studied. The phase is obtained under high pressure and high temperature (10 GPa, 1800°C) using nanocrystalline rhenium and amorphous boron. The results of the comparative crystal chemical analysis are reported.

Two novel cadmium complexes with TMB (HTMB = 3,4,5-trimethoxybenzoic acid) are synthesized by the solution evaporation method. The structure and luminescent property of the two complexes are characterized by single crystal and powder X-ray diffraction, FT-IR spectroscopy, and photoluminescence emission spectra. Cd₂(TMB)₄(H₂O)₄·H₂O (1) is a binuclear complex containing two Cd ions at a distance of 4.091 Å, both coordinated in octahedral geometry. Along the [100] direction, a 1D chain linked by intermolecular hydrogen bonds is formed. Cd(TMB)₂(IM) (H₂O)₂ (2) is a mononuclear complex in which the Cd ion coordination can be described as a distorted pentagonal bipyramid, and weak hydrogen bonding interactions are present in its molecule. The fluorescent measurement shows that both complexes exhibit strong emission in the solid state at room temperature. Powder X-ray diffraction confirmed their crystallinity and purity.

A three-dimensional (3D) pillared-layer La(III)-Cu(I) heterometallic coordination polymer (HCP) formulated as [La₂Cu₄I₃(Hina)₇(H₂O)]_n ( 1) (Hina = isonicotinic acid), is synthesized by a hydrothermal reaction of La₂O₃, CuI, and ina. The crystal structure is determined by single crystal X-ray diffraction. HCP 1 crystallizes in the monoclinic space group P2₁/c with unit cell parameters: a = 17.0147(3) Å, b = 18.4431(3) Å, c = 16.7487(3) Å, β = 102.469(2)°, V = 5131.84(15) ų, Z = 4. It features a 3D pillared-layer heterometallic organic framework, where Ln-ina layers are pillared by discrete [Cu₈I₆(ina)₁₂] units along the direction of the a axis. In addition, the solid-state photoluminescent property is investigated.

The discovery of the antitumor activity of cisplatin led several research groups to investigate the possible therapeutic applications of other metal based compounds. In an attempt to develop novel metal based drugs with a different therapeutic profile to cisplatin, we have synthesized a new N,N-chelated organotin(IV) trifluoroacetate by the reaction of Ph₃SnOCOCF₃ with equimolar amounts of 2,9-dimethyl-1,10-phenanthroline (Neocuproine). The complex is characterized by FT-IR and multinuclear NMR ( ¹H, ¹³C, ¹⁹F and ¹¹⁹Sn). FT-IR results authenticate the ligand coordination to the organotin moiety via nitrogen atoms. Furthermore, the cytotoxic activity of the free ligand (Neocuproine) and triorganotin(IV) complex towards human cervix carcinoma HeLa, human myelogenous leukemia K562 and normal immunocompetent cells, peripheral blood mononuclear cells PBMC is evaluated by the MTT (3-[4,5-dimetylthiazol-2-yl]-2,5-diphenyltetrazolium bromide) method. The complex exhibits higher activities than antitumor drug cisplatin in all the tested cell lines. These results indicate that the studied triorganotin(IV) complex can be a potential anticancer agent for further stages of screening <i>in vitro</i> and/or <i>in vivo</i>.

The molecular and crystal structure of the [La(NO₃)₃(H₂O)₂(2.2'-BiPy)]·1.5(2.2'-BiPy) compound is determined. The metal coordination polyhedron in the La(III) complex is formed from 10 donor atoms of O₈N₂: 6 oxygen atoms belong to three chelate-coordinated NO₃^¯ anions, 2 oxygen atoms belong to two water molecules, and 2 nitrogen atoms belong to a bidentate bipyridine molecule coordinated in the neutral form. The structure is based on the metal complexes linked together in chains through the O(W)-H⋯O hydrogen bonds, in which oxygen atoms of the coordinated NO₃^¯ anions act as acceptors. It is a framework structure, further stabilized by a system of O(W)-H⋯N and C-H⋯N hydrogen bonds, in which nitrogen atoms of the uncoordinated bipyridine molecules act as proton acceptors.

Iodocyclization products of 2-allylthioquinoline are obtained in the form of polyiodides with different stoichiometric compositions. X-ray crystallography data are analyzed for two different crystal structures of 1-iodomethyl-1,2-dihydro[1,3]thiazolo[3,2- а ]quinolinium polyiodides: triiodide C₁₂H₁₁INS⁺I₃^¯ and complex polyiodide 2(C₁₂H₁₁INS⁺I₃^¯)·I ₂. A comparison is made of the nonbonding interactions of dihydrothiazoloquinolinium with atoms of the triiodide anion and complex polyiodide to show the crystal structure features attributed to the participation of molecular iodine.

By X-ray diffraction the crystal and molecular structure of iodoprotatrane ( tris(2-hydroxyethyl)ammonium iodide I[HN(CH₂CH₂OH)₃]⁺ (IP) at 120 K and 293 K is determined. The IP cation, as in all protatranes, has the endo conformation. The N-H bond is surrounded by three CH₂CH₂OH groups. The stability of this configuration is explained by the intramolecular trifurcated inductive interaction with three oxygen atoms through the space of the nitrogen atom. In the IP crystal packing, each iodine anion is linked by three strong OH…I (2.63 Å) and three weak I…H (3.13 Å) hydrogen bonds with six cations from the CH₂N group. This indicates a greater nucleophilicity of the iodine atom.

By powder X-ray diffraction the crystal structure of catena-(2-thiobarbiturato)dithallium (I) C₄H₂N₂O₂STl₂ (C₄H₄N₂O₂S is 2-thiobarbituric acid, Н₂ТBA), Tl₂TBA, is determined. Crystallographic data for Tl₂TBA are as follows: a = 15.1039(3) Å, b = 12.0818(2) Å, c = 3.86455(6) Å, β = 97.203(1)°, V = 741.34(2) ų, space group P2₁/n, Z = 4. There are two non-equivalent thallium atoms in the structure. The Tl1 polyhedron is a distorted trigonal prism due to the shortened Tl-S contact (3.634 Å), and the Tl2 polyhedron is a distorted square antiprism.

The reaction of Mn(OAc)₂·4H₂O with isatin-hydrazone-S-benzyldithiocarbazate (HIsa-SBn) results in the formation of a bis-ligand complex [Mn(Isa-SBn)₂]·2DMF. Its single crystal is obtained and the structure is determined by X-ray diffraction. It belongs to a monoclinic space group C2/c with the cell parameters: a = 23.290(4) Å, b = 11.4980(18) Å, c = 18.483(5) Å, V = 4087.6(14) ų. The Mn(II) atom is six-coordinated with two amide O atoms, two azomethine N atoms, and two thiolate S atoms, resulting in a distorted octahedral geometry.

Two new copper(II) complexes [Cu(MEA)₂(N₃)₂] (1) and [Cu(BMP)₂] (2), where MEA and BMP are 2-morpholin-4-ylethylamine and 2,4-dibromo-6-[(2-morpholin-4-ylethylimino)methyl]phenolate respectively, are prepared and characterized using elemental analysis, FT-IR spectroscopy, and X-ray single crystal diffraction. The crystal of 1 belongs to the triclinic system, space group P-1, with a = 6.661(2) Å, b = 8.440(3) Å, c = 8.913(3) Å, α = 102.032(3)°, β = 107.899(2)°, γ = 98.242(3)°, V = 454.6(3) ų, Z = 1, D_c = 1.490 g/cm³, R₁ = 0.0226, and wR₂ = 0.0564. The crystal of 2 belongs to the monoclinic system, space group P2₁/c , with a = 7.0707(7) Å, b = 15.438(1) Å, c = 14.227(1) Å, b = 96.659(2)°, V = 1542.5(3) ų, Z = 2, D_c = 1.821 g/cm³, R₁ = 0.0437, and wR₂ = 0.1041. In each complex, the Cu atom is in a square planar coordination. The molecules of 1 are linked through intermolecular N-H⋯N and N-H⋯O hydrogen bonds to form layers parallel to the ab plane. The molecules of 2 are linked through intermolecular C-H⋯Br hydrogen bonds to form a 3D network.

The cluster complex of the composition trans-[{Re₆S₈}(pyz)₄I₂]·2pyz (pyz is pyrazine) is obtained by the reaction of Cs₄[{Re₆S₈}I₆] with molten pyrazine. The compound crystallizes in the triclinic space group P1 with the following unit cell parameters: a = 9.0562(7) Å, b = 10.2502(7) Å, c = 12.6783(9) Å, α = 98.537(3)°, β = 107.573(2)°, γ = 106.943(3)°, V = 1036.6(1) ų, Z = 1, d_calc = 3.377 g/cm³. The crystal structure is built of trans- [{Re₆S₈}(pyz)₄I₂] cluster complexes and uncoordinated pyrazine molecules.

The crystals of the [Pd₃(μ-OH)(μ-CH₃COO)₅] complex are obtained and characterized using powder and single crystal X-ray diffraction and IR spectroscopy. The crystal structure ( a = 15.6942(6) Å, b = 11.7190(3) Å, c = 9.7871(3) Å, V = 1800.05(10) ų, space group Pna2₁, Z = 4) is formed from neutral trinuclear cyclic molecules of [Pd₃(μ-OH)(μ-CH₃COO)₅], in which the OH⁻ group, together with five CH₃COO⁻ anions, is a bridge ligand.

A new compound of ethyl 2-Z-phenylhydrazono-3-E-methylthio(thioxo) methylhydrazone-butanoate is synthesized via the reaction between ethyl 2-Z-phenylhydrazono-3-oxo-butanoate and S-methyldithiocarbazate at room temperature. A single crystal of the titled compound is obtained and the structure is determined by X-ray diffraction. It belongs to a monoclinic P2₁ space group with the cell parameters: a = 5.335(1) Å, b = 15.907(4) Å, c = 9.507(2) Å, β = 90.21(1)°, V = 806.8(4) ų. A one-dimensional parallel structure is constructed by an unclassic hydrogen bond and a weak π–π interaction.

New multicomponent condensation of dimedone, benzaldehyde, acetacetic ester, and allylamine in the 1:2:1:1 molar ratio respectively is revealed. It proceeds with the formation of ethyl-3(allylamino)-9,9-dimethyl-7,11-dioxo-1.5-diphenyl-spiro[5.5]undec-2-en-2-carboxylate whose crystal structure is determined by single crystal X-ray diffraction.

The study focuses on the energy and quantum topological properties of substituted 2- and 8-allylthioquinoline complexes with iodine, which are assumed to correspond to prereaction states in the iodocyclization reaction leading to the formation of thiazolo- and tiazinoquinoline systems. The structures of the complexes and the corresponding atomic interactions are modeled considering the different conformational states of allyl-substituted quinolinethiols (thioquinolines). The energy values are analyzed for the interactions between the iodine molecule and different donor centers of the substituted quinoline system: the nitrogen heteroatom, sulfur, and p-system of the allyl group. It is shown that the formation of stable complexes with the nitrogen of the quinoline ring is complicated by steric hindrances posed by the S-allyl group at positions 2 and 8 of the quinoline system, which in turn contributes to the convergence of the cyclization centers.

The structures of eight symmetrically independent molecules of 2-methyl-2,4-pentanediol (MPD) in six crystal substances are studied based on the data retrieved from the Cambridge Structural Database (CSD). Coordinates of the most part of hydrogen atoms in MPD molecules were not determined experimentally or not presented in CSD, however, O…O distances provide the conclusion about the formation of intramolecular hydrogen bonds in four molecules. To perform quantum chemical calculations the absent hydrogen atoms were added. The choice of H atomic positions in hydroxyl groups are based on the analysis of possible formation of intra- and intermolecular hydrogen bonds by MPD molecules in the respective crystals. The DFT method with the B3PW91 functional and the 6-31G(d,p) basis set is used to carry out for the first time: 1) the calculation of dipole moments and energies for MPD molecules in "crystal" conformations; 2) the optimization of the structure of these molecules with the calculation of dipole moments for the conformations corresponding to the local energy minima. It is found that among the molecules with the experimental geometric parameters one of the conformations without intramolecular hydrogen bonds is most favorable (μ = 0.56 D). As a result of the energy minimization of eight “crystal” conformations in vacuum, five energetically different conformers are obtained. Among them the conformer with the intramolecular hydrogen bond has the lowest energy (μ = 3.53 D). Four variants of the molecular structure correspond to it in the considered crystals, out of which two are R-enantiomers and two S-enantiomers.

A supramolecular hydrogel is synthesized on the basis of L-cysteine and silver nitrate with incorporated silver nanoparticles (SNPs), which are stabilized by L-cysteine. The steps in the synthesis and the structure and properties of the new system are investigated.

The structurization process of a supramolecular system based on low-concentration aqueous solutions of N-acetyl-L-cysteine and silver nitrate is studied using electron spectroscopy, transmission electron microscopy, and dynamic light scattering. The mechanism of the gel formation in the system is considered.

A new form of MP…H_solv⁺ metalloporphyrins is found and studied in the strong acid medium, the conditions of its formation and the qualitative reaction of its determination are established. It is shown that the same form has the H₄TPP²⁺ dication (TPP is the 5,10,15,20-tetraphenyl-21H,23H-porphyrine dianion). The stability in different acid media and in the isolated state, spectral properties and the structure of H⁺-associates of porphyrins are analyzed in detail by UV-visible and ¹H NMR spectroscopy and quantum chemical calculations. It is shown that they have a unique two-band visible electronic spectrum with the bands near 540 nm and 700 nm, which weakly depend on the type of the central atom in the complex and noticeably change when the chromophore is functionally substituted. The proton location the ion-molecular associate and the cases of the formation of H⁺-associates with higher stoichiometry are revealed.