| dc.creator |
DEDE, Bülent |
|
| dc.creator |
Avci, D. |
|
| dc.creator |
VARKAL, D. |
|
| dc.creator |
BAHCELI, S. |
|
| dc.date |
2018-11-30T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T11:22:21Z |
|
| dc.date.available |
2020-10-06T11:22:21Z |
|
| dc.identifier |
c10eca7f-1a8d-4554-8689-75f790db903c |
|
| dc.identifier |
10.12693/aphyspola.134.1083 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/c10eca7f-1a8d-4554-8689-75f790db903c/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/71138 |
|
| dc.description |
In this work, the 4-methyl-5-thiazoleethanol (C6H9NSO) molecule was studied by using the experimental spectroscopic techniques (UV-vis in three different solvents and the Fourier transform infrared spectroscopies) and density functional theory calculations. The molecular geometric parameters, vibrational wavenumbers, high-occupied-low-occupied molecular orbitals energies, H-1 and C-13 NMR chemical shift values, molecular electrostatic potential, natural bond orbitals, and nonlinear optical properties of the 4-methyl-5-thiazoleethanol were performed by using the B3LYP, B3LYP-GD3 and HSEH1PBE levels of density functional theory with 6-311++ G(d, p) basis set. The spectral results obtained from the quantum chemical calculations of 4-methyl-5-thiazoleethanol are in a good agreement with the experimental results. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study |
|
| dc.type |
info:eu-repo/semantics/article |
|