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Theoretical study of the gas-phase S(N)2 reactions of X- with CH3OY (X, Y=Cl, Br, I)
作者:Gai Jinggang, Ren Yi
關(guān)鍵字:S(N)2 reactions, CH3OY
論文來源:期刊
具體來源:Int. J. Quantum Chem., 2007, 107(5): 1142-1149.
發(fā)表時間:2007年


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/6-11_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 (_HXY_ and _HYX_ ) correlate well with

the charges (Q) of the leaving groups (Y), Wiberg bond orders (BO) and the

elongation of the bonds (OOY and OOX) in the transition

structures.


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