Quantum Chemical Study of Valence Isomerization of Bis(5-thioxopenta-1,3-dien-1-yl) Sulfide in the Ground and Excited States

摘要

Molecular modeling methods were employed to investigate the potential energy surface in the valence isomerization of bis(5-thioxopenta-1,3-dien-1-yl) sulfide initiated by generation of thiirane and thiophene biradical structures in the lowest triplet state. The channel of the cascade formation of condensed systems containing the thiirane and polycyclobutane fragments was analyzed.