Abstract
Quantum calculations are applied to a number of model SN2 reactions. The halides F–, Cl–, and Br– were allowed to attack the central C atom of a set of CH2RI molecules, with R = H, CH3, CH=CH2, C≡CH, and C≡N. For each system the X···C···I angle was distorted in set increments from the optimized value and the activation energy computed for each angle. The energy of the transition state rose in conjunction with this deformation. However, the distortion energy of the initial X–···CH2RI reaction complex was similar in magnitude. As a result, the activation energy of the reaction was quite insensitive to angular deformation.
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