Title: A theoretical study of the lowest singlet and triplet surfaces of C2H2S
Abstract: SCF-gradient and configuration-interaction (CI) methods have been used in a study of the lowest singlet and triplet states of various isomers on the C2H2S energy surface. The main conclusions drawn from the calculations are the following: the singlet isomer with the lowest energy is thioketene with mercaptoacetylene 17.4 kcal/mol higher in energy. The much debated antiaromatic isomer thiirene is found to be 37.5 kcal/mol above thioketene and is found to be considerably lower in energy than thioformylmethylene carbene (∼32 kcal/mol) or the 1,3-diradical (∼22 kcal/mol) formed by scission of a CS bond. Consequently, thiirene has some stability towards thermal rearrangement by this route.
Publication Year: 1983
Publication Date: 1983-02-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 22
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