Torsional Potential Energy Surfaces of Dinitrobenzene Isomers

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. Dinitroben...

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Bibliographic Details
Published inAdvances in Condensed Matter Physics Vol. 2017; no. 2017; pp. 1 - 7-019
Main Authors Smith, Paul M., Borunda, Mario F.
Format Journal Article
LanguageEnglish
Published Cairo, Egypt Hindawi Limiteds 01.01.2017
Hindawi Publishing Corporation
Hindawi
John Wiley & Sons, Inc
Hindawi Limited
Subjects
Analysis
Chemical bonds
Energy consumption
Energy industry
Force and energy
Functional groups
Hydrocarbons
Isomers
Molecular structure
Physical chemistry
Physics
Potential energy
Theory
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Summary: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.
ISSN:1687-8108
1687-8124
DOI:10.1155/2017/3296845