| dc.creator |
Bahceli, Semiha |
|
| dc.creator |
GÖKCE, HALİL |
|
| dc.creator |
Abbas, Ashgar |
|
| dc.date |
2016-01-05T01:00:00Z |
|
| dc.date.accessioned |
2021-12-03T11:46:36Z |
|
| dc.date.available |
2021-12-03T11:46:36Z |
|
| dc.identifier |
a6bad5fc-6276-4031-8ab0-061483f35948 |
|
| dc.identifier |
10.1016/j.saa.2015.01.099 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/a6bad5fc-6276-4031-8ab0-061483f35948/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/93961 |
|
| dc.description |
In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, H-1 and C-13 NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. (C) 2015 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde |
|
| dc.type |
info:eu-repo/semantics/article |
|