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Paranjothy, Manikandan; Siebert, Matthew R; Hase, William L; Bachrach, Steven M
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 11/2012, Letnik: 116, Številka: 47Journal Article
Direct dynamics trajectory simulations were performed for two examples of the thiolate-disulfide exchange reaction, that is, HS– + HSSH and CH3S– + CH3SSCH3. The trajectories were computed for the PBE0/6-31+G(d) potential energy surface using both classical microcanonical sampling at the ion-dipole complex and quasi-classical Boltzmann sampling (T = 300 K) at the central transition state. The potential energy surface for these reactions involves a hypercoordinate sulfur intermediate. Despite the fact that the intermediate resides in a shallow well (less than 5 kcal/mol), very few trajectories follow a direct substitution path (the SN2 pathway). Rather, the mechanism is addition–elimination, with several trajectories sampling the intermediate for long times, up to 15 ps or longer.
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in: SICRIS
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