Calculation of excited molecular states taking account of partial relaxation of the core

Effects of electron-core relaxation in the excitation of atomic systems are considered. A new approach to the consideration of relaxation is proposed, and the corresponding equations are obtained. In the -electron approximation, the first excited states of some organic molecules are calculated by the V^(N–1)-potential method, the Morokuma-Iwata method, and a method proposed in the present work.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 55–59, October, 1985.     

Analysis of the interaction kinetics of two phases in a binary system. Formulation of the problem,model, and method

An approach to the analysis of the interaction kinetics of two phases in a binary system is outlined, on the basis that: 1) the rates of transfer of the matter of the components through the phase boundary, the rates of boundary motion, and the diffusional flux densities in the boundary layers are represented as explicit functions of the boundary concentrations of foreign components in the phases c ^B and c ^A ; 2) the features of the system behavior in various regions of the field of values of c ^B and c ^A are considered; 3) the trajectory of the process in the space of the parameters c ^B and c ^A is determined.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 43–49, June, 1985.     

Synthesis and Dehydrobromination of 3-Bromomethyl- and 3-Bromo-3-methoxymethylcyclobutane-1-carbonitriles and Methyl 3-Bromomethyl- and 3-Bromo-3-methoxymethylcyclobutane-1-carboxylates

The anti-Markownikoff products of bromination and bromomethoxylation of 3-methylenecyclobutane-1-carbonitrile and methyl 3-methylenecyclobutane-1-carboxylate were subjected to dehydrobromination by the action of potassium tert-butoxide in THF. The reaction takes two elimination pathways: 1,3-dehydrobromination to give bicyclobutane derivatives and 1,2-dehydrobromination leading to substituted methylenecyclobutane. Structural factors in the substrate were revealed, which are responsible for the ratio of the two concurrent elimination processes.     

Synthesis of 2,5-distributed 3,3,4,4-tetracyanopyrrolidines

The reaction of 1,1,2,2-tetracyanoethane with 1-R,3-R,5-R-2,4-diazapenta-1, 4-dienes leads to 2,5-disubstituted 3,3,4,4-tetracyanopyrrolidines. The conditions for the acylation of the last were selected.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 3, pp. 353–358, March, 1994.     

Exciplex photonics on aerosil surface

A photochemical model reaction between anthracene and N,N-diethylaniline on aerosil has been studied. It is found that the nature of the surface is responsible for the mechanism of intermolecular interaction (dynamic or static one).     

Reaction of 3,3,4,4-tetracyanopyrrolidines with primary alcohols and amines

2,5-Substituted 3,3,4,4-tetracyanopyrrolidines react with primary alcohols in the presence of an excess of a base or with the base itself. 2-(N-Arylideneamino)-5-alkoxy-3,4-dicyanopyrroles are formed as a result of the reactions with alcohols, and 2,5-diamino-1-R-3,4-dicyanopyrroles are formed as the result of the reaction with primary aliphatic amines.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1502–1507, November, 1991.     

Condensed heterocycles with a thiazole ring. 14 Nature of the electronic spectra of symmetrical polymethine dyes of the thiazolo[3,4-b][1,2,4]triazine series

Symmetrical mono-, tri-, and pentamethinecyanine dyes with a thiazolo[3,4-b][1,2,4]triazine ring were synthesized. The electron-density distributions in the dye molecules in the ground and first and second excited states were obtained by quantum-chemical calculations. It was established that the first two electron transitions are localized on the same atoms and that charge transfer to the triazine fragment of the molecule is realized in the case of excitation. The degree of participation of the heterocyclic ring in the first electron transition, which is responsible for the color of the dye, decreases with lengthening of the polymethine chain.See [1] for communication 13.Translated from Khimiya Geterotsiklicheskikh Soedinenii, Vol. 24, No. 3, pp. 418–423, March, 1988.     

Structure and reactivity of 3- and 4-[(4′-chlorophenyl)sulfamoyl]-1-diazoalkan-2-ones

Conclusions Under the conditions of the acidic cyclization reaction of homologous 3- and 4-[(4-chlorophenyl)sulfamoyl]-1-diazoalkan-2-ones, the formation of the five-membered heterocycle, a pyrrolidin-3-one derivative, is more convenient than the formation of the four-membered heterocycle- an azetidin-3-one derivative. These results are in agreement with the differences in conformations of diazoalkane molecules in the crystalline state.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 1, pp. 134–138, January, 1986.     

Intramolecular reactions in acyclic phosphaalkenes

Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 24, No. 6, pp. 685–695, November–December, 1988.