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. Author manuscript; available in PMC: 2013 Mar 29.
Published in final edited form as: J Chem Theory Comput. 2012 Mar 29;8(10):3574–3585. doi: 10.1021/ct2009329

Figure 8.

Figure 8

Adiabatic gas phase energy barriers for the XCH3 + ClX + CH3Cl SN2 reactions as a function of the reaction energy. Please note that the free energies here are approximated with results from energy minimizations. The results shown are based on Table 1 and Table 2. The black curve corresponds to the parabola obtained from Eq. (25), assuming constant reorganization energy of 116.6 kcal/mol, and assuming negligible coupling in the reactant or product states, and a constant off-diagonal coupling matrix element of 16.9 kcal/mol.