Conformational mobility and intramolecular rearrangements of bis(3-thioxo-1-phenylpropenyl) sulfide |
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| Authors: | V. A. Shagun L. V. Timokhina G. M. Panova |
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| Affiliation: | (1) Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 ul. Favorskogo, 664033 Irkutsk, Russian Federation |
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| Abstract: | Possible intramolecular transformations of bis(3-thioxo-1-phenylpropenyl) sulfide were studied by the quantum-chemical semiempirical AM1 method. A group of the most stable, potentially spectroscopically discernible rotamers was distinguished. A possibility of intramolecular rearrangements giving thiirane structures was considered. The ability of bis(3-thioxo-1-phenylpropenyl) sulfide for spontaneous trimerization was evaluated. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2255–2261, December, 1999. |
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| Keywords: | quantum-chemical AM1 method, conformation bis(3-thioxo-1-phenylpropenyl) sulfide cyclization trimerization rearrangement thiirane solvation |
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