A mathematical model of the synthon
- 1 January 1988
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 53 (5) , 1007-1017
- https://doi.org/10.1135/cccc19881007
Abstract
A mathematical model of the synthon is suggested. The term synthon is used to denote one or several molecules or their part(s) with free valences. The notion of isomeric synthons on a set of atoms A and that of the Family of Isomeric Synthons FIS(A) are introduced. Matrix operators are defined for modelling the elementary steps of reorganization of electrons during reactions. A new notion of the reaction distance of isomeric synthons is introduced as the smallest number of elementary steps of reorganization of electrons during the reaction transforming one synthon into another.Keywords
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