Isomerization and Fragmentation Reactions on the [C₂SH₄] Potential Energy Surface: The Metastable Thione S-Methylide Isomer.

ABSTRACT: Thione S-methylide, parent species of the thiocarbonyl ylide family, is a 1,3-dipolar species on the [C₂SH₄] potential energy surface, not so much studied as its isomers, thiirane, vinyl thiol, and thioacetaldehyde. The conrotatory ring-closure reaction toward thiirane was studied in the 90s, but no complete analysis of the potential energy surface is available. In this paper, we report a computational study of the reaction scheme linking all species. We employed several computational methods (density functional theory, CCSD(T) composite schemes, and CASSCF/CASPT2 multireference procedures) to find the best description of thione S-methylide, its isomers, and transition states. The barrier from thiirane to thione S-methylide amounts to 52.2 kcal mo

SUBMITTER: Salta Z 

PROVIDER: S-EPMC8023414 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature