A theoretical study of the lowest singlet and triplet surfaces of C2H2S
作者： P. E. M. Siegbahn , M. Yoshimine , J. Pacansky
DOI: 10.1063/1.444879
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摘要: SCF‐gradient and configuration‐interaction (CI) methods have been used in a study of the lowest singlet triplet states various isomers on C2H2S energy surface. The main conclusions drawn from calculations are following: isomer with is thioketene mercaptoacetylene 17.4 kcal/mol higher energy. much debated antiaromatic thiirene found to be 37.5 above considerably lower than thioformylmethylene carbene (∼32 kcal/mol) or 1,3‐diradical (∼22 formed by scission CS bond. Consequently, has some stability towards thermal rearrangement this route.
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