Abstract

The effect of external perturbations, namely solvent and external electric field on potential energy surface (PES) and bond dissociation energy of C–X (X[Formula: see text]F, Cl, Br, N, O) bonds has been studied in the light of density functional theory (DFT). The study reveals that presence of solvent as well as external electric field changes the curvature of the PES significantly. Bond dissociation energy significantly drops in presence of both the external perturbation.

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