| dc.creator |
Saglam, Adnan |
|
| dc.creator |
KARA, İZZET |
|
| dc.creator |
KARCI, FATİ |
|
| dc.creator |
UCUN, Fatih |
|
| dc.date |
2008-11-14T22:00:00Z |
|
| dc.date.accessioned |
2020-10-06T11:00:09Z |
|
| dc.date.available |
2020-10-06T11:00:09Z |
|
| dc.identifier |
abd17fc8-aea3-4c07-869d-4b7e7a3e28a9 |
|
| dc.identifier |
10.1016/j.theochem.2008.08.009 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/abd17fc8-aea3-4c07-869d-4b7e7a3e28a9/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/69027 |
|
| dc.description |
The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of 10 tautomeric forms of a heterocyclic disazo dye [5-(3-methyl-4-phenylazo-1H-pyrazole-5-ylazo) barbituric acid] have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set level. Calculations have shown that the most probably preferential form of the heterocyclic disazo barbituric acid dye in the ground state is azo-hydrazo-keto form corresponding to the experimental results. (C) 2008 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Investigation of ground state tautomeric form of a heterocyclic disazo dye derived from barbituric acid by ab initio Hartree-Fock and density functional theory calculations |
|
| dc.type |
info:eu-repo/semantics/article |
|