Abstract
Density functional theory (DFT) calculations were performed to study a concerted electron transfer (ET) bond-breaking process in the gas phase. The potential energy surfaces of the reactants and products are described by Morse type potential curves, which are obtained by the DFT method. The equilibrium geometries, dissociation energies and force constants are in good agreement with the experimental results. There is an excellent agreement between the calculated activation energies and the values obtained by the terms of the quadratic character of the activation-driving force relationship for the empirical model of bond-breaking in the ET reaction. DFT calculations are performed on CH 3X and its anion radical. The charge density along with the reaction path was analyzed, and the bond-breaking in the ET reaction for CH 3X is investigated.. B3LYP/6-311+g ∗∗ is selected to be the best basis set for F, Cl and Br, and B3LYP/LANL2DZ for I.
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