A quantum-chemical study of cyclization of bis(3-thioxo-1-propenyl) sulfide in the ground and excited states |
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| Authors: | V. A. Shagun V. I. Smirnov L. V. Timokhina |
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| Affiliation: | (1) Favorskii Irkutsk Institute of Chemistry, Siberian Division, Russian Academy of Sciences, ul. Favorskogo 1, Irkutsk, 664033, Russia |
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| Abstract: | The potential surfaces of (2π + 2π) cyclization of bis(3-thioxo-1-propenyl) sulfide in the S 0, T 1, and S 1 states were studied using quantum-chemical methods of molecular simulation. In the S 0 and S 1 states, the cyclization yields a thiabicyclic structure. In the T 1 state, three cyclization pathways yielding thiabicyclic, thiirane, or thiophene structure are possible. |
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