Table of Contents
Journal of Quantum Chemistry
Volume 2014, Article ID 585394, 10 pages
http://dx.doi.org/10.1155/2014/585394
Research Article

Theoretical Calculations and Modeling for the Molecular Polarization of Furan and Thiophene under the Action of an Electric Field Using Quantum Similarity

1Grupo de Química Cuántica y Teórica, Facultad de Ciencias Exactas y Naturales, Universidad de Cartagena, Programa de Química, 130015 Cartagena de Indias, Colombia
2Departamento de Ciencias Químicas, Universidad Nacional Andres Bello, Republica 275, 8370146 Santiago, Chile

Received 19 September 2013; Revised 25 November 2013; Accepted 30 November 2013; Published 17 March 2014

Academic Editor: Aijun Du

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

A theoretical study on the molecular polarization of thiophene and furan under the action of an electric field using Local Quantum Similarity Indexes (LQSI) was performed. This model is based on Hirshfeld partitioning of electron density within the framework of Density Functional Theory (DFT). Six local similarity indexes were used: overlap, overlap-interaction, coulomb, coulomb-interaction, Euclidian distances of overlap, and Euclidean distances of coulomb. In addition Topo-Geometrical Superposition Algorithm (TGSA) was used as a method of alignment. This method provides a straightforward procedure to solve the problem of molecular relative orientation. It provides a tool to evaluate molecular quantum similarity, enabling the study of structural systems, which differ in only one atom such as thiophene and furan (point group ) and cyclopentadienyl molecule (point group ). Additionally, this model can contribute to the interpretation of chemical bonds, and molecular interactions in the framework of the solvent effect theory.