Collect. Czech. Chem. Commun. 1984, 49, 1090-1097

Classification scheme of chemical reactions

Vladimír Kvasnička

Department of Mathematics, Slovak Institute of Technology, 812 37 Bratislava


The main concept of the suggested classification scheme of chemical reactions is the so-called reaction core. The reaction core is determined as an ordered triple, R = (R, G, φ, where R is a reaction graph, G is an intact molecular subgraph containing the edges and loops that are common for both substrate and product molecular graphs mutually related by the above reaction graph, and finally, φ is an evaluation of vertices from G by appropriate atomic symbols. An arbitrary chemical reaction, independently of its mechanistic stepwise realization, may be unambiguously characterized by this concept of reaction core.