A5037336411- Crystallography and molecular interactions
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Chemical Thermodynamics and Molecular Structure
- Advanced Chemical Physics Studies
- Crystal structures of chemical compounds
- Nonlinear Optical Materials Research
- Synthesis and Characterization of Heterocyclic Compounds
- Chemical Reaction Mechanisms
- Energetic Materials and Combustion
- Solid-state spectroscopy and crystallography
- Synthesis and biological activity
- Organic and Molecular Conductors Research
- Phenothiazines and Benzothiazines Synthesis and Activities
- Various Chemistry Research Topics
- Molecular spectroscopy and chirality
- Analytical Chemistry and Chromatography
- Multicomponent Synthesis of Heterocycles
- Bioactive Compounds and Antitumor Agents
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Synthesis and Biological Evaluation
- Ionic liquids properties and applications
- Inorganic Fluorides and Related Compounds
- Organic Chemistry Cycloaddition Reactions
- History and advancements in chemistry
South Ural State University
2016-2025
Analytical Services
2020
Chelyabinsk State University
1999-2017
D. Mendeleyev University of Chemical Technology of Russia
2006
University of Toledo
2006
Karpov Institute of Physical Chemistry
2006
Institute of Organic Synthesis
2002-2003
Ural Branch of the Russian Academy of Sciences
2002
Following on from the success of previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at Cambridge Crystallographic Data Centre. A range methodologies used by participating groups in order to evaluate ability current computational methods predict structures six organic molecules chosen as targets for this test. The first four targets, two rigid molecules, one semi-flexible molecule 1:1 salt,...
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.
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...
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...
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...
This work considers the features of electrostatic potential (ESP), and acting on an electron in a molecule (PAEM) for series isolated dihalide molecules their molecular complexes. The joint analysis these functions enriches vision atomic predispositions to halogen bond formation reveals details characterization. account exchange‐correlation interaction PAEM retains specific anisotropy ESP, which is commonly used bonding explanation within σ‐hole concept. Along bonds, curvatures ESP are...
The consideration of the disposition minima electron density and electrostatic potential along line between non-covalently bound atoms in systems with Hal-···CH₃⁻Y (Hal- = Cl, Br; Y N, O) fragments allowed to prove that carbon atom methyl group serves as an electrophilic site provider. These interactions halide anion can be categorized typical tetrel bonds. Statistics geometrical parameters for such bonds CSD is analyzed. It established binding energy molecular complexes correlate acting on...
New polyiodides of thia- and oxa-zinoquinolinium derivatives were characterized using Raman spectroscopy periodic 3D calculations the intensities. Polarized spectra oriented crystals revealed features spatial organization in polyiodide-anion chains.
We present an approach for the determination of covalent bond orders from experimental electron density and its derivatives at critical points. An application this method to a series organic compounds has shown that it provides bonding quantification is in reasonable agreement with obtained by orbital theory. The 'experimental' atomic valence indices are also defined their significance characterization chemical problems discussed.
The polarization effects associated with halogen bonding for the series of charge-transfer complexes Dm⋯X–Y, where donor molecules Dm = NH3, H2O, H2S, C2H4, CO and X–Y Cl2, ClF, Br2, BrCl, ICl, I2, are characterized in terms quantum theory atoms using B3LYP/6-311** Kohn–Sham wave functions. We study electrostatic potential features separate acceptor molecules, change atomic charges as well electric dipole moments their components, intra-atomic electron density resulting from redistribution...
The interrelation between noncovalent bonds and physicochemical properties is in the spotlight due to practical aspects field of crystalline material design. Such study requires a number similar substances order reveal effect structural features on observed properties. For this reason, we analyzed series three substituted thiazolo[2,3-b][1,3]thiazinium triiodides synthesized by an iodocyclization reaction. They have been characterized with use X-ray diffraction, Raman spectroscopy, thermal...
Abstract In the present work we scrutinize effect of substituents in phenyl ring benzyl alcohol on its photo‐oxidation to corresponding benzaldehyde driven by polymeric carbon nitride photocatalyst aqueous medium. It has been established that electron donating (ED) para‐ and ortho‐ position with respect CH 2 OH‐group promote reactivity substrate without compromising selectivity towards formation, maintaining it range 84–98 %, if compared unsubstituted molecule. The same observation is true...
In this study, we present results of a detailed topological analysis electron density (ED) 145 halogen-bonded complexes formed by various fluorine-, chlorine-, bromine-, and iodine-containing compounds with trimethylphosphine oxide, Me
Computational methods can potentially accelerate development of more efficient organic materials for second harmonic generation. Here, we test the method that includes evolutionary algorithm predicting crystal structure and prognosis nonlinear optical properties based on predicted structure. For this test, selected 2-iodo-3-hydroxypyridine, which exhibits generation intensity comparable to urea. We performed global minimization lattice energy found experimental when many-body dispersion...
The intramolecular interactions in substituted trinitromethanes, XC(NO<sub>2</sub>)<sub>3</sub>(X = F, Cl, I, H) are studied and clarified by using a combination of the Quantum Theory Atoms Molecules (QTAIM), non-covalent interaction analysis Interacting (IQA) methods.
The stiffness tensor and elastic anisotropy characteristics for the crystalline hydrogen maleates of l-isoleucinium, l-leucinium, l-norvalinium with l-norvaline have been calculated using periodic DFT calculations atom-centered basis sets. H-bond orientations compared spatial directions minimum maximum values Young's modulus, shear linear compressibility. In spite similar layered structures, l-isoleucinium l-leucinium show significant difference in moduli anisotropy. flexibility maleate is...