| dc.creator |
Ucun, F. |
|
| dc.creator |
Karakaya, M. |
|
| dc.date |
2014-02-01T01:00:00Z |
|
| dc.date.accessioned |
2021-12-03T11:29:53Z |
|
| dc.date.available |
2021-12-03T11:29:53Z |
|
| dc.identifier |
67bef122-1c4e-49a5-88fd-f7f74a54f007 |
|
| dc.identifier |
10.1007/s12648-013-0398-x |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/67bef122-1c4e-49a5-88fd-f7f74a54f007/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/92320 |
|
| dc.description |
In this study, we have calculated the most stable tautomeric forms and their ground state conformers of 2,4-dihydroxyazobenzene and 2,4-dihydroxy-6-methyl-4'-nitroazobenzene molecules. Calculations show that the most preferential tautomeric forms of these molecules are azo form for 2,4-dihydroxyazobenzene and hydrazo form for 2,4-dihydroxy-6-methyl-4'-nitroazobenzene. Vibrational frequencies, H-1 and C-13 NMR shifts of ground state conformers of stable tautomeric forms of the molecules have been calculated by using density functional theory-B3LYP method with 6-311G(d,p) basis set. All assignments of theoretical frequencies have been performed by potential energy distribution analysis. Calculated spectral results are in a good agreement with the corresponding experimental data. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Theoretical study of molecular structures, vibrational and NMR spectra on azobenzene derivatives |
|
| dc.type |
info:eu-repo/semantics/article |
|