European Journal of Organic Chemistry
Wiley - VCH Verlag GmbH & Co. KGaA
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.
de Paul N. Nziko, Vincent, Scheiner, S. I. (2016). Effects of Angular Deformation on the Energetics of the SN2 Reaction. European Journal of Organic Chemistry, 2016(23), 3964–3968. http://dx.doi.org/10.1002/ejoc.201600712
This is the peer reviewed version of the following article: de Paul N. Nziko, Vincent, Scheiner, S. I. (2016). Effects of Angular Deformation on the Energetics of the SN2 Reaction. European Journal of Organic Chemistry, 2016(23), 3964–3968. http://dx.doi.org/10.1002/ejoc.201600712, which has been published in final form at https://doi.org/10.1002/ejoc.201600712. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.