This article is cited in 22 papers

Computer-aided studies of reaction mechanisms

A. V. Zeigarnik^a, L. G. Bruk^a, O. N. Temkin^a, V. A. Likholobov^b, L. I. Maier<sup>b

a</sup> M. V. Lomonosov Moscow State Academy of Fine Chemical Technology
^b Boreskov Institute of Catalysis SB RAS, Novosibirsk

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.

UDC: 541.12+681.142

Received: 10.05.1995

DOI: 10.1070/RC1996v065n02ABEH000202

 English version: Russian Chemical Reviews, 1996, 65:2, 117–130

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