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• W2076283816 endingPage "115" @default.
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• W2076283816 abstract "The potential energy surface of [C2H5S+] ions was studied with the G2 method. The structures and G2 heats of formation (ΔHf0) of CH3CH2S+ (1+), syn-CH3CHSH+ (2+), anti-CH3CHSH+ (3+), and CH3SCH2+ (4+) were reported previously (1993, Chem. Phys. Lett., 213, 250). The G2 ΔHf298=802 kJ mol−1 of c-CH2CH2SH+ (7+) is in good agreement with the experimental ΔHf298 (7+)=798 kJ mol−1 (1988, J. Phys. Chem. Data, Suppl. 1). The symmetric conformer of protonated vinyl thiol CH2CHSH2+ (ΔHf0 (9+)=857 kJ mol−1) is slightly more stable than the non-symmetric one (8+) by 8 kJ mol−1. The C–C protonated thiirane 11+ with ΔHf0=989 kJ mol−1 is an intermediate for the 1,3-H shift 4+→4+. The isomerization reactions 8+/9+→2+/3+→7+→4+ are energetically facile compared to the unimolecular dissociation processes. The ΔHf0 of the transition state structures for these isomerizations lies within a narrow range of 960–1000 kJ mol−1. The calculated energetics of [C2H5S+] are in line with the observation (1979, Org. Mass Spectrom. 14, 543) that both 2+/3+ and 4+ isomerize to a common structure 7+ and decompose through the same reaction channels." @default.
• W2076283816 created "2016-06-24" @default.
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• W2076283816 date "1998-10-01" @default.
• W2076283816 modified "2023-09-23" @default.
• W2076283816 title "A G2 ab initio study of C2H5S+ ions: I. Structures, energetics, and unimolecular isomerizations of non-carbenoid isomers" @default.
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• W2076283816 doi "https://doi.org/10.1016/s0166-1280(98)00135-3" @default.
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