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• W2010011995 abstract "Abstract The 1,2‐rearrangements in silylmethanethiol were studied by ab initio molecular orbital theory. The structures of reactants, transition states, and products were fully optimized at the MP2(full)/6‐31G(d) levels. Based on the MP2(full)/6‐31G(d) geometries, harmonic frequencies were obtained. Energies were computed at the G3 level of theory with MP2(full)/6‐31G(d) zero‐point corrections. The results indicate that the 1,2‐rearrangement in silylmethanethiol may occur via two pathways. Pathway A involves the 1,2‐migration of mercapto group from carbon to silicon via a double three‐membered ring transition state, forming methylsilanethiol. The barrier for reaction A is 275.0 kJ/mol. Pathway B involves the 1,2‐migration of silyl group from carbon to sulfur via a four‐membered ring transition state, forming methylthiosilane. The barrier for reaction B is 262.3 kJ/mol. Thermodynamic and kinetic properties of the reactions were analyzed over a temperature range of 300–1,300K. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005" @default.
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• W2010011995 date "2005-01-01" @default.
• W2010011995 modified "2023-10-18" @default.
• W2010011995 title "Theoretical study of 1,2-rearrangement in silylmethanethiol" @default.
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• W2010011995 doi "https://doi.org/10.1002/qua.20676" @default.
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