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SINDO1 study of the photoreaction of tetramethylene sulfone

The mechanism of the photoreaction of tetramethylene sulfone (TMSO2) was investigated by the semiempirical molecular orbital (MO) method SINDO1. The relevant low‐lying potential energy surfaces, which were calculated with limited configuration interaction (CI), were studied by optimizing intermediates and transition structures and by introducing linear interpolations between these stationary points. The main initial reaction step for all important products is an α cleavage of one CS bond. This leads to an intermediate that can be classified as an excited singlet diradical. Its electronic structure is described with a two‐electron, three‐orbital model. Starting from this initially generated intermediate, the reaction branches into several pathways leading to various products. Feasible reaction pathways were established for all important products consistent with experiments. © 1995 by John Wiley & Sons, Inc.