K. I. Rezchikova

A quantum-chemical study of 1,2,3,4,5,6,7,8-octaazanaphthalene and itsN-oxides

Calculations of hypothetical molecules of octaazanaphthalene and itsN-oxides were performed by the MNDO method with full geometry optimization. Probable decomposition reactions of these compounds were considered. Compounds with more pronounced alternation of charges on adjacent atoms were shown to be more thermodynamically favorable and thermally stable.

Spectroscopic study of fused 1,2,3,4-tetrazine 1,3-dioxides

Vibrational spectra of furazano- and benzo-1,2,3,4-tetrazine 1,3-dioxides were studied, and the main regularities of the changes in frequencies of stretching vibrations of the tetrazine dioxide fragment with respect to the nature of the substituent in the benzene ring were established.

Quantum-chemical study of hexaazapentalene and its dioxides

Hexaazapentalene and its dioxides were calculated by the MINDO/3 and MNDO methods with full optimization of the geometric parameters. It was shown that the antiaromatic structure with C2h and not D2h symmetry is more favorable. The D2h structure corresponds to the transition state of the automerization of the C2h structure. For hexaazapentalene 2,5-dioxide, on the other hand, the aromatic structure with D2h symmetry is more favorable. The possible dissociation paths of hexaazapentalene and its oxides are examined.

Estimation of activation energies of thermal decomposition of nitro compounds based on structural descriptors

The structure-property correlation equations for the activation energies of thermal decomposition of nitro compounds in the gaseous phase were obtained based on structural descriptors. The equations were constructed using the BIBIGON computing program system for the data base, which consists of 90 nitro compounds belonging to various chemical classes; the correlation coefficientR is 0.986.

Spectroscopic investigation of 2-nitrodiazenoxides

Abstract2-Nitrodiazenoxides have been studied by vibrational spectroscopy methods. The main regularities of the changes in the stretching vibration frequencies of the nitro and diazenoxide groups were studied as functions of different factors.

Vibrational spectra and structure of sulfonium nitroimides

AbstractVibrational spectroscopy and x-ray structure analysis have been used to investigate three new types of sulfonium nitroimides: N-nitrosulfylimides, N-nitrosulfoximides, and N,N′-dinitrosulfodiimides. Structural parameters have been determined for the molecules

Some characteristics of vibrational spectra of sulfonium C-nitroylides

\left( {CH_3 } \right)_2 \mathop S\limits^ + - \overline N - NO_2

Benzo-1,2,3,4-tetrazine 1,3-dioxides as new chromophore systems

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