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The thermochemistry of the mercaptomethyl (CH2SH+) and thiomethoxy (CH3S+) cations: a comparison of G2 theory and experiment

✍ Scribed by Ross H. Nobes; Leo Radom

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 495 KB
Volume: 189
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85249-a

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✦ Synopsis

Ab initio calculations at the G2 level of theory have been used to predict an energy difference between the mercaptomethyl (CHzSH+, 1) and thiomethoxy (CHrS+, 2) cations of 131 kJ mol-' in favour of 1. Reasons for the discrepancy with a recent experimental estimate of 163-172 kJ mol-' are explored. Calculated heats of formation (AIf,,; AHrags) for CH2S ( 12 1; 117 kJ mol-'), CH,S (129; 122 kJ mol-'), CHsS+ (1015; 1008 kJ mol-') andCH,SH+ (884; 876 kJ mol-') are presented.

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