| dc.creator |
OTURAK, Halil |
|
| dc.creator |
ŞAHİN, Günferah |
|
| dc.creator |
Kinayturk, Neslihan |
|
| dc.date |
2015-07-31T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T11:25:17Z |
|
| dc.date.available |
2020-10-06T11:25:17Z |
|
| dc.identifier |
d7bb1737-336e-43a3-938d-544df4e3052c |
|
| dc.identifier |
10.12693/aphyspola.128.b-417 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/d7bb1737-336e-43a3-938d-544df4e3052c/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/73330 |
|
| dc.description |
In this study, conformational analysis and quantum chemical calculations of +/- 1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d, p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones. |
|
| dc.description |
<p>In this study, conformational analysis and quantum chemical calculations of ±1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, 1H and 13C nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones.</p> |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Structure and Vibrational Studies of +/- 1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method |
|
| dc.type |
info:eu-repo/semantics/article |
|