NOVEL GRAPH-THEORETICAL APPROACH TO RING-TRANSFORMATION REACTIONS - HIERARCHICAL-CLASSIFICATION AND COMPUTER DESIGN OF HETEROCYCLIC REARRANGEMENTSстатья
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Аннотация:A novel graph-theoretical approach based on the notion of ring-bond-redistribution graphs (RBR graphs) is suggested as a formal basis for the classification of a great number of ring transformations in heterocycles. The vertices and edges of RBR graphs exclusively correspond to those atoms and skeleton bonds which are present in both the final and initial heterocyclic rings. The simple bicyclic structure of these graphs permits us to suggest an original and effective hierarchic classification for simple heterocyclic rearrangements. Structurally similar reactions of the same level have the same RBR graphs and differ only by their labeling. This approach was realized as a computer program for the systematization of heterocyclic recyclizations. Selected predictions of previously unknown types, classes, and sorts of these reactions are briefly discussed.