| dc.creator |
GÖKCE, HALİL |
|
| dc.creator |
Kol, Ozlem Gursoy |
|
| dc.creator |
YÜKSEK, Haydar |
|
| dc.creator |
Bahceli, Semiha |
|
| dc.creator |
AKYILDIRIM, ONUR |
|
| dc.date |
2014-01-06T01:00:00Z |
|
| dc.date.accessioned |
2021-12-03T12:03:24Z |
|
| dc.date.available |
2021-12-03T12:03:24Z |
|
| dc.identifier |
d740e824-ef8b-44c5-952f-77a8265c536d |
|
| dc.identifier |
10.1016/j.molstruc.2013.10.044 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/d740e824-ef8b-44c5-952f-77a8265c536d/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/95180 |
|
| dc.description |
In this study, the synthesis, spectroscopic (FT-IR, micro-Raman and UV-Vis) investigations and antioxidant activity of 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule have been verified. The quantum chemical computations (molecular structure, vibrational frequencies, electronic absorption maximum wavelengths in gas phase and ethanol solvent, HOMO-LUMO, molecular electrostatic potential (MEP) and natural bond orbital (NBO) analyses, nonlinear optical (NLO) and thermodynamic properties and atomic charges of the title compound have been performed using the DFT/B3LYP method with 6-31G(d) basis set. The energetic behavior of title molecule in different solvent media was investigated at the B3LYP/6-31G(d) level by using the integral equation formalism polarizable continuum model (IEFPCM). A comparison between the calculated results and experimental data exhibits a very good agreement. (C) 2013 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule investigated by a joint spectroscopic and quantum chemical calculations |
|
| dc.type |
info:eu-repo/semantics/article |
|