| dc.creator |
Kinayturk, Neslihan |
|
| dc.creator |
Sert, Y. |
|
| dc.creator |
KUTLU, Nuri |
|
| dc.creator |
KAYNAKER, E. |
|
| dc.creator |
Talip, Pınar |
|
| dc.creator |
OTURAK, Halil |
|
| dc.creator |
TOPUZ, M. A. |
|
| dc.date |
2017-08-31T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T09:18:27Z |
|
| dc.date.available |
2020-10-06T09:18:27Z |
|
| dc.identifier |
0750c81a-1c08-499c-b0b8-c753cdca6648 |
|
| dc.identifier |
10.12693/aphyspola.132.1192 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/0750c81a-1c08-499c-b0b8-c753cdca6648/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/52526 |
|
| dc.description |
Vibrational frequencies of 2-Amino-4,5,6,7-Tetrahydrobenzo[b] Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++ G(d, p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b] Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra. |
|
| dc.description |
<p>Vibrational frequencies of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.</p> |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile |
|
| dc.type |
info:eu-repo/semantics/article |
|