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Computer-aided studies of reaction mechanisms

Andrei Vladimirovich Zeigarnik 1
Andrei Vladimirovich Zeigarnik
, 
Lev Grigor'evich Bruk 1
Lev Grigor'evich Bruk
, 
Oleg Naumovich Temkin 1
Oleg Naumovich Temkin
, 
Vladimir Alexandrovich Likholobov 2
Vladimir Alexandrovich Likholobov
, 
Lyubov' Ivanovna Maier 2
Lyubov' Ivanovna Maier
1 M. V. Lomonosov Moscow State Academy of Fine Chemical Technology
2 Boreskov Institute of Catalysis SB RAS, Novosibirsk
10.1070/RC1996v065n02ABEH000202
Published 30 November 1995
Communication , Volume 65, Issue 2, 117-130
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Zeigarnik A. V. et al. Computer-aided studies of reaction mechanisms // Russian Chemical Reviews. 1996. Vol. 65. No. 2. pp. 117-130.
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Zeigarnik A. V., Bruk L. G., Temkin O. N., Likholobov V. A., Maier L. I. Computer-aided studies of reaction mechanisms // Russian Chemical Reviews. 1996. Vol. 65. No. 2. pp. 117-130.
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TY - JOUR
DO - 10.1070/RC1996v065n02ABEH000202
UR - https://rcr.colab.ws/publications/10.1070/RC1996v065n02ABEH000202
TI - Computer-aided studies of reaction mechanisms
T2 - Russian Chemical Reviews
AU - Zeigarnik, Andrei Vladimirovich
AU - Bruk, Lev Grigor'evich
AU - Temkin, Oleg Naumovich
AU - Likholobov, Vladimir Alexandrovich
AU - Maier, Lyubov' Ivanovna
PY - 1996
DA - 1995/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 117-130
IS - 2
VL - 65
ER -
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@article{1996_Zeigarnik,
author = {Andrei Vladimirovich Zeigarnik and Lev Grigor'evich Bruk and Oleg Naumovich Temkin and Vladimir Alexandrovich Likholobov and Lyubov' Ivanovna Maier},
title = {Computer-aided studies of reaction mechanisms},
journal = {Russian Chemical Reviews},
year = {1996},
volume = {65},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RC1996v065n02ABEH000202},
number = {2},
pages = {117--130},
doi = {10.1070/RC1996v065n02ABEH000202}
}
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Zeigarnik, Andrei Vladimirovich, et al. “Computer-aided studies of reaction mechanisms.” Russian Chemical Reviews, vol. 65, no. 2, Nov. 1996, pp. 117-130. https://rcr.colab.ws/publications/10.1070/RC1996v065n02ABEH000202.
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Abstract

The principal stages in a rational strategy for the investigation of reaction mechanisms are described, in which the key stage is the formulation of hypotheses at the initial stage of the study. Computer programs are examined in which hypotheses are formulated about the mechanisms of complex reactions with participation of the user. Empirical and formal-logical algorithms and programs as well as various aspects of their application are discussed. The programs are compared with those for computer-aided organic synthesis design, which are similar in their structures and algorithms. The bibliography includes 119 references.

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