A5067417014- Crystallography and molecular interactions
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Inorganic Fluorides and Related Compounds
- Chemical Thermodynamics and Molecular Structure
- Solid-state spectroscopy and crystallography
- Crystallization and Solubility Studies
- High-pressure geophysics and materials
- Molecular Spectroscopy and Structure
- Electron and X-Ray Spectroscopy Techniques
- Nonlinear Optical Materials Research
- Crystal Structures and Properties
- Thermal and Kinetic Analysis
- Spectroscopy and Quantum Chemical Studies
- X-ray Spectroscopy and Fluorescence Analysis
- Various Chemistry Research Topics
- Inorganic and Organometallic Chemistry
- Crystallography and Radiation Phenomena
- Energetic Materials and Combustion
- Antibiotic Resistance in Bacteria
- Ferroelectric and Piezoelectric Materials
- Organic and Molecular Conductors Research
- Computational Drug Discovery Methods
- Luminescence Properties of Advanced Materials
- Machine Learning in Materials Science
D. Mendeleyev University of Chemical Technology of Russia
2016-2025
South Ural State University
2017-2024
Federal Center Research Fundamentals of Biotechnology
2019-2023
Russian Academy of Sciences
2019-2023
A N Bach Institute of Biochemistry
2019
Russian Quantum Center
2014
University of Debrecen
2009
University of Toledo
2002-2006
Karpov Institute of Physical Chemistry
2002-2006
Chelyabinsk State University
2006
Abstract The hydrogen bond (H‐bond) energies are evaluated for 18 molecular crystals with 28 moderate and strong OH···O bonds using the approaches based on electron density properties, which derived from B3LYP/6‐311G** calculations periodic boundary conditions. considered explore linear relationships between local electronic kinetic G b potential V densities at H···O critical point H‐bond energy E HB . Comparison of computed values experimental data enthalpies empirical correlation spectral...
Studies on the structure and properties of complexes crystals with halogen bonding accompanied by different secondary non-covalent interactions are summarized. The signs systematized modern methods approaches used to provide clear reproducible estimates strength bonds analyzed. bond values compared other interactions. contradictions in interpretation results from studies discussed. bibliography includes 249 references.
The computer program WinXPRO enables the calculation of crystal and molecular properties using multipole parameters electron density. list includes density its topological electric field characteristics, local kinetic potential energies, localization function, effective potential. works under Windows operating system can utilize any existing graphics to display output.
The deformation electron-density (dynamic Fourier) maps and the anharmonicity of atomic displacements in strontium titanate, SrTiO 3 (Gram-Charlier model), were studied by high-precision single-crystal X-ray diffraction analysis at 145(1) 296(2) K. Space group Pm3m, cubic, λ(Mo Kα) = 0.71069 A, Z 1, F(000) 84, T 145 (1)K, a 3.8996(5)A, V 59.30(2)A , D x 5.138(2) g cm -3 μ 26.778 mm -1 R 0.0063, wR 0.0040, S 1.05 for 131 unique reflections 296(2)K, 3.901(1)A, 59.36(5)A 5.133(4) 26.700 0.0071,...
The heavier halide molecules form layered crystals indicative of the presence a specific directed intermolecular interaction. It is shown that this interaction within crystal can be defined and characterized using topology electron density theory atoms in crystals. also its resulting geometry structure predicted terms Laplacian distribution an isolated Cl2 molecule, as it relates to definition Lewis acid base sites valence shell atom. generality both primary secondary interactions...
The electron density distribution and 3d-orbital occupancies for the Fe atom in synthetic triphylite, LiFePO 4 , have been analysed using single-crystal X-ray diffraction data measured at T=298 K with Mo Kα (λ=0.71069 A) radiation to a resolution corresponding (sin θ max /λ)=1.078 A -1 . Measurements of 3265 reflections gave 944 unique [R int (I)=0.036] I>2σ(I). For an atomic multipole model fitted by least-squares methods R(F)=0.0174 all reflections. derived from population coefficients...
Chemical bonding in the pentaerythritol tetranitrate crystal based on experimental electron density obtained from X-ray diffraction data at 100 K and theoretical calculations molecular geometry have been analyzed terms of Quantum Theory Atoms Molecules. Features intra- intermolecular bond critical points oxygen atom lone-pair locations are discussed. Numerous interactions, including O...H O...O, found characterized. Atomic charges atomic energies were integrated compared with those for...
The relationship between the d(H...A) distance (A=O, N) and topological properties at H...A bond critical point of 37 strong (short) hydrogen bonds occurring in 26 molecular crystals are analyzed using quantum theory atoms molecules (QTAIM). Ground-state wave functions three-dimensional periodical structures representing accurate experimental geometries calculated B3LYP/6-31G** level approximation were used to obtain QTAIM electron density characteristics. use an electron-correlated method...
This study provides a detailed description of noncovalent interactions different types and strengths in the title crystal using combined experimental theoretical charge density distribution. The nature is visualized information theory through superposition gradient fields electron electrostatic potential. energy intramolecular O–H···O bond, intermolecular C–H···O bonds, π-stacking interactions, Eint, are evaluated from empirical correlations between Eint geometrical electron-density bond...
The new release of the computer program package WinXPRO v.3x for determination crystal properties from parameters multipole-modeled experimental electron density and anharmonic atomic displacement coefficients is described. set significantly extended by using functional information theories. In addition, a built-in multi-functional viewer programs to display output data, including mapping chosen bonding descriptors onto surfaces other properties, are included.
The structure, IR harmonic frequencies and intensities of normal vibrations 20 molecular crystals with the X–Cl···Cl–X contacts different types, where X = C, Cl, F Cl···Cl distance varying from ∼3.0 to ∼4.0 Å, are computed using solid-state DFT method. obtained crystalline wave functions have been further used define describe quantitatively interactions via electron-density features at bond critical points. We found that point is almost independent particular type contact or hybridization...
The lattice energy Elatt of the two-component crystals (three co-crystals, a salt, and hydrate) is evaluated using two schemes. first one based on total crystal its components computed solid-state density functional theory method with plane-wave basis set. second approach explores intermolecular energies estimated bond critical point parameters obtained from Bader analysis crystalline electron or pairwise potentials. values are found to be lower equal sum absolute sublimation enthalpies pure...
A detailed description of the ability halogen bonding to control recognition, self-organization, and self-assembly in I2 crystal, combining low-temperature X-ray diffraction experiments theoretical DFT-D MP2 studies charge density, is reported. The bond critical point features were analyzed using ellipsoids, order make them more evident easier compare. We showed that one-electron potential, contrast Laplacian electron allows concentration depletion regions valence shell iodine atoms be...
Diversity of mutual orientations Y-S and I-X covalent bonds in molecular crystals complicate categorizing noncovalent chalcogen halogen bonds. Here, the different types S...I interactions with short interatomic distances are analysed. The selection for categorization has been made using angles that determine orientation electron lone pairs σ-holes interacted S I atoms. In complicated cases `hole-to-hole' orientations, distinguishing is only possible if atom uniquely determined, which also...
Abstract A detailed analysis of a complete set the local potentials that appear in Euler equation for electron density is carried out noncovalent interactions crystal uracil derivative using experimental X‐ray charge density. The interplay between quantum theory atoms molecules and crystals corresponding inner‐crystal electronic forces electrostatic kinetic origin explored. Partitioning space into atomic basins atomic‐like potential led us to definite description interatomic interaction...
Herein, we experimentally obtained and studied the inner-crystal scalar potential fields associated vector force of static kinetic nature in picolinic acid N-oxide (PANO) methimazole. The "through-bond" "through-space" electronic effects were defined distinguished via concurred with penetration electron contributor's electrostatic field pseudoatoms (φes- φk-basins) into occupier's chemical atom (ρ-basin). A special focus was given to dipolar N+–O– bond as well thioamide N–C═S carboxylic...
This paper presents a binding approach based on the electrostatic and kinetic force density fields proposed to elucidate interatomic interactions, structures, chemical reactions. Among other elements, it consists in understanding of (i) arrangement pseudoatomic zero-flux surfaces (ZFSs), (ii) mutual compression force-field pseudoatoms same type, (iii) penetration bonded atom into neighboring pseudoatoms, (iv) distortion fields, (v) occurrence path connecting two attractors as inherent...
Using experimental electron densities, the recent effort of quantifying steric effect within framework density functional theory is continued. In this work, potential, field, and charge distributions are systematically examines for diamond boron nitride crystals. Bader’s zero-flux condition has been employed to discuss atomic contributions these quantities. Two new concepts, characteristic radius rs field qs, introduced in which intrinsic properties a system thus can be used characterize...
The spatial organization of electron density in dihydrothiazolo(oxazino)quinolinium crystals with oligoiodide anions various structures has been studied on the basis 3D periodic Kohn–Sham calculations. combination QTAIMC and analysis one-electron potential electrostatic revealed significant differences between halogen bonds (Type II interactions) van der Waals I) interactions for iodine atoms crystalline environment. traces σ-holes zero-flux interatomic surfaces moieties are distinctive...
To understand what tools are really suitable to identify and classify the iodine–iodine non-covalent interactions in solid organic polyiodides, we have examined anisotropy of electron density within iodine atomic basin along across halogen bond using Laplacian density, one-electron potential localization function produced by Kohn–Sham calculations with periodic boundary conditions. The exhibits smallest yields a vague picture outermost electronic shells. does not show such deficiency reveals...
Mapping the Laplacian of electron density provides easily visible images substrate activation to distinguish reactive and nonreactive complexes SARS-CoV-2 main protease with oligopeptides.
Intermolecular interactions in crystalline [Co(NH 3 ) 5 NO 2 ]ClNO are related to macroscopic elastic properties and photomechanical effects accompanying solid-state linkage isomerization this compound. The electron-density features between anions the complex cation shown prevent direct interaction of these fragments. superposition electrostatic potential gradient fields suggests indirect mechanism anion with each other through ligands. non-covalent intermolecular contacts hydrogen bonds...