A5048754388- Chemical Reactions and Mechanisms
- Free Radicals and Antioxidants
- Photochemistry and Electron Transfer Studies
- Organic Chemistry Cycloaddition Reactions
- Chemical Reaction Mechanisms
- Advanced Chemical Physics Studies
- Chemical Thermodynamics and Molecular Structure
- Inorganic and Organometallic Chemistry
- Chemistry and Chemical Engineering
- Thermal and Kinetic Analysis
- Lanthanide and Transition Metal Complexes
- X-ray Diffraction in Crystallography
- Fluorine in Organic Chemistry
- Crystallization and Solubility Studies
- Analytical Chemistry and Chromatography
- Synthesis and properties of polymers
- Synthesis and Reactions of Organic Compounds
- Synthesis and Characterization of Heterocyclic Compounds
- Catalysis and Oxidation Reactions
- Various Chemistry Research Topics
- Oxidative Organic Chemistry Reactions
- Fullerene Chemistry and Applications
- Synthesis and Biological Evaluation
- Luminescence Properties of Advanced Materials
- Porphyrin and Phthalocyanine Chemistry
Ufa Institute of Chemistry
2016-2025
Russian Academy of Sciences
2005-2019
Bashkir State University
2000-2016
Ural Branch of the Russian Academy of Sciences
1993-2014
Institute of Geology Ufa Scientific Center
1997-2013
Academy of Sciences of the Republic of Bashkortostan
2004-2011
Semenov Institute of Chemical Physics
2004-2006
Ufa State University of Economics and Service
1987-1989
A comprehensive analysis of solutions 5-fluorouracil (5FU) in water and an organic medium (dimethylsulfoxide, DMSO) was carried out using quantum chemical methods nuclear magnetic resonance (NMR) spectroscopy. The details anionic form generation the solution 5FU with equimolar amount potassium hydroxide were studied by 13С, 1Н, 15N 19F NMR. Interpretation NMR spectral data calculations at TPSSTPSS/6-311+G(d,p) level theory. Specific solvation 1THF-5FU modeled approximation five-water cluster...
The mechanism of intermediate formation in the reaction HAlBui2 with Cp2ZrCl2 has been studied by DFT calculations. Stationary points have localized on potential energy surface reaction; enthalpy calculated for each them at T = 203 K. It was shown that thermodynamically probable way process includes a bridge bimetallic complex [Cp2ZrCl2·HAlBui2], which dissociation gives Cp2ZrHCl. subsequent coordination Cp2ZrHCl provides [Cp2ZrHCl·HAlBui2], dimerizes into an experimentally observed...
We performed a detailed study of the NH + O(2) potential energy surface by means number multireference (CASSCF, MC-QDPT2, MR-AQCC, MR-CISD(18;13)+Q with 6-311+G(d,p), and aug-cc-pVTZ basis sets) composite (G3B3, G3MP2B3, CBS-QB3, W1U) methods. Parent nitroso oxide, HNOO, was found to be key intermediate this process. In its ground state, (1)A', HNOO exists in two conformations, where cis form is 8.1-10.9 kJ x mol(-1) more stable than trans-nitroso oxide. The mechanism nitrene oxidation...
A Glimpse of HOON Bonds between two oxygen atoms are relatively weak, as manifested in the sometimes explosive reactivity O 2 and various peroxides. Thus, although nitrous acid (HONO) can be rearranged on paper to an isomer with O-O rather than N-O bond, nitrosyl-O-hydroxide (HOON) has been considered too unstable observed. Crabtree et al. (p. 1354 ) used microwave spectroscopy detect formation a dilute gaseous mixture NO OH neon. Isotopic substitutions enabled determination its structure,...
The review summarizes articles devoted to studies of fullerenes reactivity by quantum-chemical methods using diverse indices, e.g.heats reactions, activation energies, spin densities, pyramidality angles.Among them we can elect both approaches that have been used for the other organic compounds earlier (e.g., comparative bond orders analysis) and being nanotubes only (curvature polarizability indices).The prognostic potential mentioned as well trends their application further development are...
The mechanism of alkene hydroalumination by HAlBui2 catalyzed with Cp2ZrCl2 has been studied computationally at the DFT and MP2 levels theory. involves several catalytic cycles following stages: active center formation, hydrozirconation, transmetalation, regeneration key intermediates. complexes Cp2ZrHCl, [Cp2ZrH2·ClAlBui2], [Cp2ZrH2·HAlBui2·ClAlBui2], [Cp2ZrH2·(HAlBui2)2] are considered as species process. It shown that hydrometalation ability decreases in series Cp2ZrHCl >...
Abstract 1,2‐, 2,3‐ and 1,4‐addition of ozone to C60 have been studied. Comparison enthalpies activation barriers obtained with PBE/3z method for each route shows that 1,2‐addition is the most favorable energetically runs without barrier. The initial step interaction O3 molecular complex forming, which then converts primary ozonide C60O3. advantage caused peculiarities orbital structure reactants insignificant deformation cage. Keywords: fullereneOzone additionDFT methods ACKNOWLEDGMENT work...
A DFT study was performed for the Diels–Alder traction of 12-N-methylcytisine with a number dienophiles (in boiling toluene under atmospheric pressure), namely, N-phenylmaleimide, maleic anhydride, 2,4-benzoquinone, tetracyanoethylene and methyl methacrylate. It shown that selectively reacts these dienophiles, only reaction N-phenylmaleimide (NPM) resulting in formation thermodynamically stable adducts, which is consistent experimental data. This selectivity attributable to difference...
The model reaction of photoinduced donor-acceptor interaction in linked systems (dyads) has been used to study the comparative reactivity a well-known anti-inflammatory drug, (S)-naproxen (NPX) and its (R)-isomer. (R)- or (S)-NPX these dyads is (S)-N-methylpyrrolidine (Pyr) using linear cyclic amino acid bridge (AA CyAA), give (R)-/(S)-NPX-AA-(S)-Pyr flexible (R)-/(S)-NPX-CyAA-(S)-Pyr rigid dyads. reminiscent binding (partial charge transfer, CT) electron transfer (ET) processes involved...