Abstract
The gas-phase nucleophilic substitution reactions at saturated oxygen X− + CH3OY (X, Y = Cl, Br, I) have been investigated at the level of CCSD(T)/6-311+G(2df,p)//B3LYP/6-311+G(2df,p). The calculated results indicate that X− preferably attacks oxygen atom of CH3OY via a SN2 pathway. The central barriers and overall barriers are respectively in good agreement with both the predictions of Marcus equation and its modification, respectively. Central barrier heights (ΔH and ΔH) correlate well with the charges (Q) of the leaving groups (Y), Wiberg bond orders (BO) and the elongation of the bonds (OY and OX) in the transition structures. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
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