Table of Contents
Journal of Quantum Chemistry
Volume 2014 (2014), Article ID 850163, 12 pages
http://dx.doi.org/10.1155/2014/850163
Research Article

Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

1Grupo de Química Cuántica y Teórica, Universidad de Cartagena, Programa de Química, Facultad de Ciencias Exactas y Naturales, Cartagena de Indias, Colombia
2Departamento de Ciencias Químicas, Universidad Nacional Andres Bello, Republica 275, Santiago, Chile

Received 19 September 2013; Revised 16 December 2013; Accepted 16 December 2013; Published 19 February 2014

Academic Editor: Daniel Glossman-Mitnik

Copyright © 2014 Alejandro Morales-Bayuelo and Ricardo Vivas-Reyes. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS) with the Topo-Geometrical Superposition Algorithm (TGSA) alignment method and the chemical reactivity in the density function theory (DFT) context, all calculations were carried out with Amsterdam Density Functional (ADF) code, using the gradient generalized approximation (GGA) and local exchange correlations PW91, in order to characterize the electronic effect by atomic size in the halogens group using a standard Slater-type-orbital basis set. In addition, in this study we introduced news molecular bonding relationships in the inductive effect and the nature of the polar character in the C–H bond taking into account the global and local reactivity descriptors such as chemical potential, hardness, electrophilicity, and Fukui functions, respectively. These descriptors are used to find new alternative considerations on the inductive effect, unlike to the binding energy and dipole moment performed in the traditional organic chemical.