| dc.creator |
Bahceli, Semiha |
|
| dc.creator |
Naseer, Muhammad Moazzam |
|
| dc.creator |
Gokce, Haul |
|
| dc.creator |
Abbas, Asghar |
|
| dc.date |
2014-10-05T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T11:30:54Z |
|
| dc.date.available |
2021-12-03T11:30:54Z |
|
| dc.identifier |
79bc0083-d3f9-42b6-87ef-6d810294603c |
|
| dc.identifier |
10.1016/j.molstruc.2014.07.001 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/79bc0083-d3f9-42b6-87ef-6d810294603c/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/92845 |
|
| dc.description |
In this study, the molecular structure and vibrational and electronic transition spectra and H-1 and C-13 NMR chemical shift values (gas phase and in chloroform solvent), HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic properties and Mulliken atomic charges of (E)-344-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one molecule, C20H22O2, which has many biological activities have been calculated using the DFT/B3LYP method with 6-311++G(d,p) basis set in the ground state. The obtained results indicate a good harmony among the calculated and the experimental FT-IR, Raman, UV vis. (in methanol solvent) and H-1 and C-13 NMR (in chloroform-d solvent) spectra of the mentioned compound. (C) 2014 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Spectroscopic (FT-IR, Raman, NMR and UV-vis.) and quantum chemical investigations of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one |
|
| dc.type |
info:eu-repo/semantics/article |
|