The Principle of Minimum Chemical Distance and the Principle of Minimum Structure Change

Abstract

The principle of minimum chemical distance (PMCD) is derived from the general theory of the BE- and R-matrices, and makes precise the vague classical “principle of minimum structure change”. In fact, the PMCD may be seen as the principle of minimum structure change in mathematical terms. It provides a quantitative measure of chemical similarity of isomeric molecular systems. Its applications lie in the fields of correlations of substructures, elucidation of reaction mechanisms, and evaluation of synthetic pathways as is illustrated by examples. The mathematical foundations of the computer assisted application of the PMCD are presented.