Torsional Potential Energy Surfaces of Dinitrobenzene Isomers
Joint Authors
Smith, Paul M.
Borunda, Mario F.
Source
Advances in Condensed Matter Physics
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-08-20
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Smith, Paul M.& Borunda, Mario F.. 2017. Torsional Potential Energy Surfaces of Dinitrobenzene Isomers. Advances in Condensed Matter Physics،Vol. 2017, no. 2017, pp.1-7.
https://search.emarefa.net/detail/BIM-1121581
Modern Language Association (MLA)
Smith, Paul M.& Borunda, Mario F.. Torsional Potential Energy Surfaces of Dinitrobenzene Isomers. Advances in Condensed Matter Physics No. 2017 (2017), pp.1-7.
https://search.emarefa.net/detail/BIM-1121581
American Medical Association (AMA)
Smith, Paul M.& Borunda, Mario F.. Torsional Potential Energy Surfaces of Dinitrobenzene Isomers. Advances in Condensed Matter Physics. 2017. Vol. 2017, no. 2017, pp.1-7.
https://search.emarefa.net/detail/BIM-1121581
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1121581