Journal of Structural Chemistry

Items from 1 to 20 out of 186 results

article

Melting and homogeneous crystallization of a Lennard-Jones system

A. V. Kim, N. N. Medvedev

Journal of Structural Chemistry > 2006 > 47 > 1 > S141-S150

Melting and homogeneous crystallization in a Lennard-Jones system of 10,976 atoms in a model box with periodic boundary conditions were investigated by the molecular dynamics method in an NVE ensemble. Crystal melting occurs by arbitrary generation and growth of local defects transformed into regions of a disordered phase. These defects gradually span the entire space of the sample, absorbing the...

article

Construction, synthesis and study of new discotic mesogens

O. B. Akopova

Journal of Structural Chemistry > 2006 > 47 > 1 > 120-129

The calculation and analysis of molecular parameters (MPs) has been carried out for five series of triphenylene derivatives and crown ether derivatives (30 molecules) containing chiral or complexing centers. The values of the MP were used to predict possible occurrence of columnar and nematic mesomorphism in these series. Several representatives of these series were synthesized and their mesomorphic...

article

Supramolecular motifs in liquids. Aqueous solutions of organic substances

O. V. Grineva

Journal of Structural Chemistry > 2006 > 47 > 1 > 186-193

Different approaches to the analysis of the structure of condensed phases are briefly discussed. Introduced definition of the term “supramolecular motif” makes it possible to use this notion as a basis for finding correlations between structural peculiarities of the investigated systems and their properties. It is shown that the study of temperature dependences of the temperature coefficient of compressibility...

article

Quantum chemical study of nickel(II) complexes with cyclic diimine ligands on the base of bis[3,3′-iminopropyl]methylamine

E. G. Gordeev, S. P. Knyazev, M. V. Pecherskii, A. S. Frenkel, more

Journal of Structural Chemistry > 2006 > 47 > 1 > 15-20

A quantum chemical study of spatial and electronic structures of molecules in the frame complexes, bis[3,3′(RR′)-ketiminepropyl]methylamine nickel dichlorides, where R = H, CH₃, and R′ = H, CH₃, has been performed by DFT(B3LYP/LANL2DZ) method. The molecules of these complexes were found to be in a triplet state. Energy stability of the endo form of the complex molecules was shown. In the molecule...

article

Theory of critical phenomena in liquids

G. A. Martynov

Journal of Structural Chemistry > 2006 > 47 > 1 > S99-S108

A theory of critical phenomena in liquids is constructed based on postulates of classical statistical mechanics (i.e., without invoking hypotheses underlying scaling theory). This theory allows for both long-and short-wave fluctuations, arising in the vicinity of a critical point. Equations for evaluating the parameters of the critical point (critical density, critical temperature, and critical pressure)...

article

Reactions of dodecahydro-closo-dodecaboric acid with chitosan

V. I. Saldin, L. N. Ignatieva, Yu. M. Nikolenko

Journal of Structural Chemistry > 2006 > 47 > 1 > 35-40

A donor-acceptor interaction between H⁺-cations of dodecahydro-closo-dodecaboric acid and the amine group of chitosan results in the generation of chitosanium dodecahydro-closo-dodecaborate, (C₆O₄H₉NH₃)₂B₁₂H₁₂ — water-insoluble salt. The presence of four pairs of donor oxygen atoms in its composition makes for the existence of (C₆O₄H₉NH₃)₂B₁₂H₁₂× nH₂B₁₂H₁₂ (0 < n ≤ 4) compounds. When treating the...

article

Conformational changes of DNA molecules in interactions with bioactive compounds. II. DNA complexes with coordination compounds of cobalt and ruthenium

N. A. Kas’yanenko, D. A. Afanasieva

Journal of Structural Chemistry > 2006 > 47 > 1 > 170-177

A comparative analysis is made of the character of conformational changes of the DNA molecule in its interaction with coordination compounds of cobalt and ruthenium with different ligand sets in the coordination sphere of the ion. It is shown that during complexation global conformational changes of DNA (e.g., the reduction of its volume) practically do not depend on the location and on the binding...

article

Synthesis and structure of trans-diaquabis(dimethylsulfoxide)bis(3,5-dinitrobenzoato)copper(II)

É. B. Miminoshvili, K. É. Miminoshvili, G. P. Adeishvili

Journal of Structural Chemistry > 2006 > 47 > 1 > 91-96

Single crystal of [Cu(DMSO)₂(3,5-DNB)₂(OH₂)₂], where DMSO-dimethylsulfoxide, 3,5-DNB-3,5-dinitrobenzoate, has been synthesized and its crystal structure is determined. Crystals belong to monoclinic symmetry, space group is P2₁/n, Z = 2, a = 10.911(4) Å, b = 5.362(2) Å, c = 22.673(7) Å, β = 92.06(2)°, V = 1325.8(1) Å³, T = 293 K. Final value of R = 0.040 was obtained for 1804 independent reflections...

article

Conformational changes of DNA molecules in interactions with bioactive compounds. I. Influence of metal ions on the conformation of DNA molecules in solution

N. A. Kas’yanenko

Journal of Structural Chemistry > 2006 > 47 > 1 > 163-169

The influence of metal ions of different valence on the conformation of DNA molecule in solution has been studied. The influence of concentration and charge of counterions on the volume, persistent length and secondary structure of the macromolecules was analyzed. An assessment of the permeability of DNA coil for the solvent at different values of ionic strength of the solution was made. The state...

article

Structure and dynamics of liquid water

G. G. Malenkov

Journal of Structural Chemistry > 2006 > 47 > 1 > S1-S31

A review of recent studies on the structure and dynamics of water (in liquid and amorphous states) by physical methods and computer experiment is presented together with a brief summary of historical background. Basic concepts offered for describing the structure and dynamics of water are considered. The structure of water is currently viewed as having a uniform three-dimensional network formed by...

article

Raman spectra of single H₂O molecules isolated in cavities of crystals

B. A. Kolesov

Journal of Structural Chemistry > 2006 > 47 > 1 > 21-34

The vibrational (Raman) spectra of H₂O molecules isolated in cavities of beryl, cordierite, bikitaite, natrolite, scolecite, lawsonite, and hemimorphite have been measured in the temperature range of 4–295 K. The influence of van der Waals and hydrogen bonds on the values of frequency, intensity, and half-width of stretching and bending modes of H₂O is considered. The spectra of translational vibrations...

article

Character of the thermal motion of water molecules according to the data on quasielastic incoherent scattering of slow neutrons

L. A. Bulavin, N. P. Malomuzh, K. N. Pankratov

Journal of Structural Chemistry > 2006 > 47 > 1 > 48-55

The paper discusses the applicability of quasi-crystalline approximation to describing the thermal motion of water molecules in their normal and supercooled states. The problem is subjected to the critical analysis of experimental data on incoherent scattering of slow neutrons based on theories developed by Singwi-Sjolander [1] and Oskotsky [2] modified to duly take into account the limited applicability...

article

Synthesis and crystal structure of the octahedral cluster complex [Th(DMSO)₈Cl][Re₆Se₇Cl₇]

S. S. Yarovoi, S. F. Solodovnikov, Z. A. Solodovnikova, Yu. V. Mironov, more

Journal of Structural Chemistry > 2006 > 47 > 1 > 97-101

A cluster complex of the composition [Th(DMSO)₈Cl][Re₆Se₇Cl₇] has been obtained by interaction of ThCl₄ solution in DMSO with a water solution of K₃[Re₆Se₇Cl₇] and KCl. The compound crystallizes in the rhombic space group Pbcm with unit cell parameters a = 12.262(2) Å, b = 19.653(6) Å, c = 23.603(6) Å, V = 5688(2) Å³, Z = 4, d _calc = 3.282 g/cm³. The structure is built from centrosymmetric cluster...

article

Thermodynamic stability and structure of liquid-phase systems

V. N. Kartsev, I. V. Bogomolova

Journal of Structural Chemistry > 2006 > 47 > 1 > S159-S166

The general form of the functional dependence of the stability determinant for individual liquids dictates the form of a similar dependence of the mechanical stability coefficient for these liquids. The behavior of the structure thermodynamic stability correlation has been determined for homologous series of liquids that differ in molecular association.

article

Vibrational and electronic spectra of benzophenone in different phase states: Ab initio calculations and experiment

T. V. Bezrodnaya, V. I. Mel’nik, G. A. Puchkovskaya, L. I. Savranskii

Journal of Structural Chemistry > 2006 > 47 > 1 > 194-199

An ab initio method has been used to perform quantum mechanical calculations of the formation energy of different conformers of benzophenone: planar molecule, twisted molecule, planar molecule dimer, twisted molecule dimer; electronic and vibrational spectra of these conformers were also obtained. An assessment of the medium (solvent) influence on the optimal geometry, dipole moment and stability...

article

Piesometric evaluation of the effects of 2-hydroxypropyl-β-cyclodextrin molecules on the net of hydrogen bonds in water

V. N. Kartsev, V. V. Tsepulin, S. N. Shtykov, K. E. Pankin

Journal of Structural Chemistry > 2006 > 47 > 1 > S81-S85

This paper presents the results of precision measurements of isothermal compressibility for aqueous solutions of 2-hydroxypropyl-β-cyclodextrin (2-HP-β-CD) in the temperature range 10–50°C. The net of hydrogen bonds in water is not radically changed by the incorporation of 2-hydroxypropyl-β-cyclodextrin molecules until the concentration becomes 20.3 wt.%.

article

Molecular and crystal structure of 2-benzylidene-6-furfurylidene-cyclohexanone

A. G. Golikov, A. P. Kriven’ko, A. A. Bugaev, S. F. Solodovnikov

Journal of Structural Chemistry > 2006 > 47 > 1 > 102-105

Single crystal X-ray diffraction has been used to find out that 2-benzyliden-6-furfurylidene-cyclohexanone has the E,E-configuration and s-cis-conformation of the furfurylidene fragment. The furfurylidene substituent and the carbonyl group exhibit the utmost conjugation; the conjugation in the benzylidene fragment is not perfect.

article

Self-diffusion in water

L. A. Bulavin, N. P. Malomuzh, K. N. Pankratov

Journal of Structural Chemistry > 2006 > 47 > 1 > S50-S60

Applicability of the quasicrystal concept of thermal molecular motions in normal and overcooled water has been studied. Special attention is paid to the mechanism of transition from one temporary position of vibrating molecule to another. Detailed analysis of experimental data about the dependence of the half-width of the quasielastic incoherent peak on the square of the wave vector revealed that...

article

Spatial correlations of interatomic voids in molecular liquids studied using Delaunay simplices

M. G. Alinchenko, A. V. Anikeenko, V. P. Voloshin, N. N. Medvedev, more

Journal of Structural Chemistry > 2006 > 47 > 1 > S119-S125

Pair correlation functions are calculated for interatomic voids determined using Delaunay simplices. Various modifications of these functions are suggested in relation to the problem formulated. In the simplest case, this correlator is a conventional radial distribution function g(r), but its calculation employs the centers of voids, but not the centers of atoms. For analysis of nonuniform systems,...

article

Isolated square planar metal complexes of carbon

V. A. Starodub, D. V. Ziolkovskii

Journal of Structural Chemistry > 2006 > 47 > 1 > 8-14

Based on the group theory analysis and quantum chemical calculations within the framework of SW X _α method (in relativistic approximation for core electrons and non-relativistic for valence ones), the existence possibility of square planar complexes [M₄C] and [M₄C]²⁻ (M = Al, Ga, In, Tl, Sc, and Y) in gas phase has been shown. The extraction of Kt₂[M₄C] square planar complexes of carbon in the crystal...

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2006

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47 (186)

Keywords

CRYSTAL STRUCTURE (23)
STRUCTURE (18)
SYNTHESIS (13)
QUANTUM CHEMISTRY (10)
X-RAY DIFFRACTION ANALYSIS (7)
COMPUTER SIMULATION (6)
HYDROGEN BOND (6)
MOLECULAR STRUCTURE (5)
RHENIUM (5)
CLUSTER (4)
COMPLEX COMPOUNDS (4)
IR SPECTRUM (4)
MASS-SPECTROMETRY (4)
MODELING (4)
NMR (4)
QUANTUM CHEMICAL CALCULATION (4)
SINGLE CRYSTAL X-RAY DIFFRACTION (4)
X-RAY PHASE ANALYSIS (4)
1,10-PHENANTHROLINE (3)
2.2.2-CRYPTAND SALTS (3)
AQUEOUS SOLUTIONS (3)
COPPER (3)
CRYSTAL CHEMISTRY (3)
CRYSTALLINE STRUCTURE (3)
ELECTRONIC STRUCTURE (3)
ESR (3)
INTERMOLECULAR INTERACTION (3)
LUMINESCENCE (3)
PHASE TRANSITION (3)
PLATINUM (3)
QUANTUM CHEMICAL CALCULATIONS (3)
SINGLE CRYSTAL X-RAY DIFFRACTION ANALYSIS (3)
STRUCTURAL ANALYSIS (3)
TRANSITION METALS (3)
WATER (3)
AB INITIO CALCULATION (2)
ANHARMONIC CALCULATION (2)
AZOMETHINES (2)
BENZOPHENONE (2)
BOND DISSOCIATION ENERGY (2)
CLUSTERS (2)
COBALT (2)
COMBINATORIAL OPTIMIZATION (2)
COMPLEXES (2)
CONDENSATION PRODUCTS (2)
CONFIGURATION (2)
CONFORMERS (2)
COPPER COMPLEXES (2)
DELAUNAY SIMPLICES (2)
DFT (2)
DISCOTIC MESOGENS (2)
DONOR-ACCEPTOR INTERACTION (2)
ELECTRON DENSITY (2)
EXAFS (2)
FORCE FIELD (2)
GRAPHITE FLUORIDE (2)
INCOHERENT NEUTRON SCATTERING (2)
INTERMOLECULAR INTERACTIONS (2)
INTERNAL PRESSURE (2)
IR SPECTRA (2)
JAHN-TELLER EFFECT (2)
LOW TEMPERATURES (2)
MIXED-LIGAND COMPLEX (2)
MOLYBDENUM (2)
MONTE CARLO METHOD (2)
NET OF HYDROGEN BONDS (2)
PHASE TRANSITIONS (2)
POLYHEDRON (2)
QUANTUM CHEMICAL COMPUTATIONS (2)
QUANTUM-CHEMICAL CALCULATIONS (2)
RHODIUM (2)
RUTHENIUM (2)
STRUCTURE OF A LIQUID (2)
SULFUR (2)
SUPRAMOLECULAR MOTIFS (2)
THERMAL ANALYSIS (2)
THERMOLYSIS (2)
TOPOLOGICAL ANALYSIS (2)
TUNGSTEN (2)
VAPOR PRESSURE (2)
VIBRATION FREQUENCIES (2)
VOLATILITY (2)
VORONOI-DELAUNAY METHOD (2)
X-RAY ANALYSIS (2)
X-RAY PHOTOELECTRON SPECTROSCOPY (2)
X-RAY STRUCTURAL ANALYSIS (2)
ZINC(II) (2)
Β-DIKETONATES (2)
Π-Π INTERACTION (2)
AB INITIO CALCULATION (1)
17O (1)
1H AND 13C NMR (1)
51V (1)
95MO, 183W (1)
AB INITIO AND DENSITY FUNCTIONAL METHODS (1)
AB INITIO CALCULATIONS (1)
AB INITIO QUANTUM CHEMICAL CALCULATIONS (1)
AB INITIO XXX DFT CALCULATIONS (1)
GEM-DITHYOL (1)
N-BUTYLXANTHATE ION (1)
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Journal of Structural Chemistry

Melting and homogeneous crystallization of a Lennard-Jones system

Construction, synthesis and study of new discotic mesogens

Supramolecular motifs in liquids. Aqueous solutions of organic substances

Quantum chemical study of nickel(II) complexes with cyclic diimine ligands on the base of bis[3,3′-iminopropyl]methylamine

Theory of critical phenomena in liquids

Reactions of dodecahydro-closo-dodecaboric acid with chitosan

Conformational changes of DNA molecules in interactions with bioactive compounds. II. DNA complexes with coordination compounds of cobalt and ruthenium

Synthesis and structure of trans-diaquabis(dimethylsulfoxide)bis(3,5-dinitrobenzoato)copper(II)

Conformational changes of DNA molecules in interactions with bioactive compounds. I. Influence of metal ions on the conformation of DNA molecules in solution

Structure and dynamics of liquid water

Raman spectra of single H₂O molecules isolated in cavities of crystals

Character of the thermal motion of water molecules according to the data on quasielastic incoherent scattering of slow neutrons

Synthesis and crystal structure of the octahedral cluster complex [Th(DMSO)₈Cl][Re₆Se₇Cl₇]

Thermodynamic stability and structure of liquid-phase systems

Vibrational and electronic spectra of benzophenone in different phase states: Ab initio calculations and experiment

Piesometric evaluation of the effects of 2-hydroxypropyl-β-cyclodextrin molecules on the net of hydrogen bonds in water

Molecular and crystal structure of 2-benzylidene-6-furfurylidene-cyclohexanone

Self-diffusion in water

Spatial correlations of interatomic voids in molecular liquids studied using Delaunay simplices

Isolated square planar metal complexes of carbon

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