Home / Articles / Simulation of reactions of fluoroalkenes by quantum chemistry methods

Simulation of reactions of fluoroalkenes by quantum chemistry methods

Alexandr Vasil'evich Fokin ¹

Alexandr Vasil'evich Fokin

Michail Alexandrovich Landau ²

Michail Alexandrovich Landau

¹ A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, Moscow

² N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow

10.1070/RC1998v067n01ABEH000362

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Published 30 November 1997

Communication , Volume 67, Issue 1, 25-34

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1998, Volume 67, Issue 1

1 January 1998

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Fokin A. V., Landau M. A. Simulation of reactions of fluoroalkenes by quantum chemistry methods // Russian Chemical Reviews. 1998. Vol. 67. No. 1. pp. 25-34.

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Fokin A. V., Landau M. A. Simulation of reactions of fluoroalkenes by quantum chemistry methods // Russian Chemical Reviews. 1998. Vol. 67. No. 1. pp. 25-34.

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TY - JOUR

DO - 10.1070/RC1998v067n01ABEH000362

UR - https://rcr.colab.ws/publications/10.1070/RC1998v067n01ABEH000362

TI - Simulation of reactions of fluoroalkenes by quantum chemistry methods

T2 - Russian Chemical Reviews

AU - Fokin, Alexandr Vasil'evich

AU - Landau, Michail Alexandrovich

PY - 1998

DA - 1997/11/30

PB - ANO Editorial Board of the journal Uspekhi Khimii

SP - 25-34

IS - 1

VL - 67

ER -

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@article{1998_Fokin,

author = {Alexandr Vasil'evich Fokin and Michail Alexandrovich Landau},

title = {Simulation of reactions of fluoroalkenes by quantum chemistry methods},

journal = {Russian Chemical Reviews},

year = {1998},

volume = {67},

publisher = {ANO Editorial Board of the journal Uspekhi Khimii},

month = {Nov},

url = {https://rcr.colab.ws/publications/10.1070/RC1998v067n01ABEH000362},

number = {1},

pages = {25--34},

doi = {10.1070/RC1998v067n01ABEH000362}

}

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Fokin, Alexandr Vasil'evich, and Michail Alexandrovich Landau. “Simulation of reactions of fluoroalkenes by quantum chemistry methods.” Russian Chemical Reviews, vol. 67, no. 1, Nov. 1998, pp. 25-34. https://rcr.colab.ws/publications/10.1070/RC1998v067n01ABEH000362.

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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.

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