| dc.creator |
Ucun, F. |
|
| dc.creator |
Sert, Y. |
|
| dc.date |
2013-08-01T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T12:04:46Z |
|
| dc.date.available |
2021-12-03T12:04:46Z |
|
| dc.identifier |
ee1ecd5f-6b42-4ab5-8bc1-8d904a8f11ef |
|
| dc.identifier |
10.1007/s12648-013-0293-5 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/ee1ecd5f-6b42-4ab5-8bc1-8d904a8f11ef/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/95696 |
|
| dc.description |
In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory |
|
| dc.type |
info:eu-repo/semantics/article |
|