Advances (2016–2017) in Quantum Chemistry of the Excited State (QCEX) are presented in
this book chapter focusing firstly on developments of methodology and excited-state reaction …

The photooxidation of aromatic azides with the general formula 4-RC 6 H 4 N 3 (R=-Ph,–CH
2 Ph,-OPh) leads to the sequential generation of two reactive intermediates: first, the …

The paper considers the application of parallel computing technology to the simulation of a
catalytic chemical reaction, which is widely used in the modern chemical industry to produce …

The mechanism of the photooxidation of a number of asymmetrically substituted phenyl
azides in acetonitrile was studied. The key intermediates of this reaction are the …

On the mechanism for the photooxidation of aromatic azides containing a secondary N–H
bond: A sequence of intramolecular transformations with the formation of heterocyclic …

Flash photolysis of aromatic azides 4-R–C6H4N3 (where R= Ph, OPh, CH2Ph) in aerated
acetonitrile solutions led to the intermediate formation of cis and trans isomers of the …

A systematic theoretical study at the M06L/6‐311+ G (d, p) level of theory was carried out to
calculate the activation barriers ΔH≠ for the intramolecular ortho‐cyclization of aromatic …

This work is focused on study of ortho, meta-substituted aromatic nitroso oxides. Nitroso
oxides have unique properties due to the cis-trans isomerism phenomenon and one-and-a …

Using reaction model systems (nitroso oxide ArNOO, Ar= Me2NC6H4 or O2NC6H4;
exhaustive set of methyl-and cyano-substituted ethylenes), a detailed study of the reaction …

Авторами статьи ведутся работы, направленные на разработку численного подхода к
анализу параметрической идентифицируемости модели химической реакции …