Abstract
AbstractThe gas‐phase ion pair SN2 reactions at saturated sulfur LiX + CH3SY → CH3SX + LiY (X, Y = F, Cl, Br, I) are investigated using the CCSD(T) calculations. The calculated results show that the reactions LiX + CH3SY are exothermic only when the nucleophile is a heavier lithium halide. Central barrier heights are found to depend primarily on the identity of nucleophile LiX, decreasing in the order LiF > LiCl > LiBr > LiI. Another interesting feature of the ion pair reactions at sulfur is the good correlation between the reaction barriers with geometrical looseness of LiX and SY bonds in the transition state structures. The data for the reaction barriers show good agreement with the prediction of the Marcus equation and its modification. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
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