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Advances in Condensed Matter Physics
Volume 2017, Article ID 3296845, 7 pages
https://doi.org/10.1155/2017/3296845
Research Article

Torsional Potential Energy Surfaces of Dinitrobenzene Isomers

Department of Physics, Oklahoma State University, Stillwater, OK 74078, USA

Correspondence should be addressed to Mario F. Borunda; ude.etatsko@adnurob.oiram

Received 1 April 2017; Accepted 4 July 2017; Published 20 August 2017

Academic Editor: Gary Wysin

Copyright © 2017 Paul M. Smith and Mario F. Borunda. 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

The torsional potential energy surfaces of 1,2-dinitrobenzene, 1,3-dinitrobenzene, and 1,4-dinitrobenzene were calculated using the B3LYP functional with 6-31G(d) basis sets. Three-dimensional energy surfaces were created, allowing each of the two C-N bonds to rotate through 64 positions. Dinitrobenzene was chosen for the study because each of the three different isomers has widely varying steric hindrances and bond hybridization, which affect the energy of each conformation of the isomers as the nitro functional groups rotate. The accuracy of the method is determined by comparison with previous theoretical and experimental results. The surfaces provide valuable insight into the mechanics of conjugated molecules. The computation of potential energy surfaces has powerful application in modeling molecular structures, making the determination of the lowest energy conformations of complex molecules far more computationally accessible.