虚遷移構造による有機反応の記述.コンピュータ指向の新しい表現法

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An imaginary transition structure (ITS) is defined as a kind of structure that has par-, out-, and in-bonds in accord with structural changes during an organic reaction. Various subgraphs (or substructures) of an ITS afford effective pieces of information on reaction types. Thus, imaginary rings in an ITS are the descriptors of ring-opening, ring-closure, and rearrangement reactions. Three- and four-nodal subgraphs correspond to reaction-site changes. Other useful concepts such as reaction-center graphs, reaction graphs, and reaction strings are also discussed. An algorithm for selecting an essential set of essential rings is proposed. The first method for giving a canonical name to ITS is presented. Enumeration of reaction types is also discussed.
社団法人有機合成化学協会の論文