| dc.creator |
Avci, Davut |
|
| dc.creator |
DEDE, Bülent |
|
| dc.creator |
BAHCELI, Semiha |
|
| dc.creator |
VARKAL, Dondu |
|
| dc.date |
2017-06-14T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T11:00:50Z |
|
| dc.date.available |
2020-10-06T11:00:50Z |
|
| dc.identifier |
b1363ea6-8cff-4921-a381-db37c61787a8 |
|
| dc.identifier |
10.1016/j.molstruc.2017.03.001 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/b1363ea6-8cff-4921-a381-db37c61787a8/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/69547 |
|
| dc.description |
In this study, the 2-ethoxythiazole molecule (C5H7NSO) which is a member of the five-membered heterocyles with one nitrogen atom group has been investigated by using the experimental UV-vis (in three different solvents) and FT-IR spectral results as well as some magnetic properties. Furthermore, the calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, H-1 and C-13 NMR chemical shift values and natural bond orbitals (NBO) of the title molecule have been calculated at the B3LYP and HSEH1PBE levels of theory with the 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations are in good agreement with the experimental results. (C) 2017 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule |
|
| dc.type |
info:eu-repo/semantics/article |
|