Affiliation:
1. Department of Chemistry, Arya Vidyapeeth College, Guwahati 781016, Assam, India
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.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
3 articles.
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