| dc.creator |
Ucun, F. |
|
| dc.creator |
Karakaya, M. |
|
| dc.date |
2014-07-01T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T11:20:04Z |
|
| dc.date.available |
2021-12-03T11:20:04Z |
|
| dc.identifier |
36818d25-7bf3-4981-b5ed-bcf4c7653a3d |
|
| dc.identifier |
10.1134/s003602441407022x |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/36818d25-7bf3-4981-b5ed-bcf4c7653a3d/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/90879 |
|
| dc.description |
The goal of this study is to determine the most stable tautomeric forms, and their ground state conformers of 4'-nitroazobenzene-2,4-diol and 4-methyl-4'-nitroazobenzene-2,6-diol compounds. The calculations have shown that the most stable tautomeric forms of the compounds are hydrazo form for 4'-nitroazobenzene-2,4-diol and azo form for 4-methyl-4'-nitroazobenzene-2,6-diol. Besides, the vibrational frequencies, H-1 and C-13 NMR shifts, frontier molecular orbital's energies for the tautomeric forms of the compounds calculated by using density functional theory-B3LYP method with 6-311G(d) basis set were interpreted. All the assignments of the theoretical frequencies were identified by potential energy distribution (PED) analysis. Generally, theoretical spectral results were seen to be in a good agreement with the corresponding experimental data. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
A theoretical study on tautomeric structures of 4'-nitroazobenzene-2,4-diol and 4-methyl-4'-nitroazobenzene-2,6-diol compounds |
|
| dc.type |
info:eu-repo/semantics/article |
|