Torsional Potential Energy Surfaces of Dinitrobenzene Isomers. (20th August 2017)

• Record Type: Journal Article
• Authors: Smith, Paul M.; Borunda, Mario F.
• Other Names: Wysin Gary Academic Editor.
• Is Part Of: Advances in condensed matter physics. Volume 2017(2017)
• Publication Date: 2017-08-20
• Subjects: Condensed matter -- Periodicals; Condensed matter; Periodicals; 530.41
• DOI: 10.1155/2017/3296845
• Languages: English
• ISSNs: 1687-8124

Abstract

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.