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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| Format: | Article |
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Wiley
2017-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2017/3296845 |
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| author | Paul M. Smith Mario F. Borunda |
| author_facet | Paul M. Smith Mario F. Borunda |
| author_sort | Paul M. Smith |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-833b603045d14153b9ce77b7fe5159d2 |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
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| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-833b603045d14153b9ce77b7fe5159d22025-08-20T03:37:37ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242017-01-01201710.1155/2017/32968453296845Torsional Potential Energy Surfaces of Dinitrobenzene IsomersPaul M. Smith0Mario F. Borunda1Department of Physics, Oklahoma State University, Stillwater, OK 74078, USADepartment of Physics, Oklahoma State University, Stillwater, OK 74078, USAThe 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.http://dx.doi.org/10.1155/2017/3296845 |
| spellingShingle | Paul M. Smith Mario F. Borunda Torsional Potential Energy Surfaces of Dinitrobenzene Isomers Advances in Condensed Matter Physics |
| title | Torsional Potential Energy Surfaces of Dinitrobenzene Isomers |
| title_full | Torsional Potential Energy Surfaces of Dinitrobenzene Isomers |
| title_fullStr | Torsional Potential Energy Surfaces of Dinitrobenzene Isomers |
| title_full_unstemmed | Torsional Potential Energy Surfaces of Dinitrobenzene Isomers |
| title_short | Torsional Potential Energy Surfaces of Dinitrobenzene Isomers |
| title_sort | torsional potential energy surfaces of dinitrobenzene isomers |
| url | http://dx.doi.org/10.1155/2017/3296845 |
| work_keys_str_mv | AT paulmsmith torsionalpotentialenergysurfacesofdinitrobenzeneisomers AT mariofborunda torsionalpotentialenergysurfacesofdinitrobenzeneisomers |