COMPUTER-ASSISTED GRAPH-THEORETICAL CONSTRUCTION OF C-13 NMR SIGNAL AND INTENSITY PATTERNS

An efficient algorithm and computer code are developed to generate the automorphism partitioning of nuclei set V of a given molecular graph. Various graphs of chemical interests are considered, including isospectral graphs. The developed computer code is used to generate 13C NMR signals and intensity ratios of different organic compounds simply from the neighborhood table of the compounds. The code developed would thus be valuable as an integral part of artificial intelligence methods for computer-assisted structure elucidation. © 1990.