| dc.creator |
OTURAK, Halil |
|
| dc.creator |
Kinayturk, Neslihan |
|
| dc.date |
2016-06-30T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T12:03:13Z |
|
| dc.date.available |
2020-10-06T12:03:13Z |
|
| dc.identifier |
faf02726-8dbe-4362-a296-86de33a3ad70 |
|
| dc.identifier |
10.12693/aphyspola.130.276 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/faf02726-8dbe-4362-a296-86de33a3ad70/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/76853 |
|
| dc.description |
The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d, p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations. |
|
| dc.description |
<p>The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6–311++G(d,p) basis set. The dipol moment, linear polarizability and ?rst hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.</p> |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study |
|
| dc.type |
info:eu-repo/semantics/article |
|