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JOURNALS // Uspekhi Khimii // Archive

Usp. Khim., 1998 Volume 67, Issue 1, Pages 28–38 (Mi rcr1385)

This article is cited in 4 papers

Simulation of reactions of fluoroalkenes by quantum chemistry methods

A. V. Fokina, M. A. Landaub

a A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, Moscow
b N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow

Abstract: The results of simulations of the reactions and reactivity of fluoroalkenes by semiempirical and non-empirical methods of quantum chemistry are summarised. In addition to the isolated molecule approximation, methods based on the calculations of potential energy surfaces of reactions and transition states are used. The shortcomings of such calculations are analysed. The nature of chemical bonds in fluoroalkenes and the applicability of quantum chemistry methods for the calculation of their physicochemical and energy characteristics (with ionisation potentials and dipole moments as examples) are discussed. The bibliography includes 106 references.

UDC: 539.192; 541; 547.413

Received: 06.03.1997

DOI: 10.1070/RC1998v067n01ABEH000362


 English version:
Russian Chemical Reviews, 1998, 67:1, 25–34

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