| dc.creator |
Bahceli, Semiha |
|
| dc.creator |
Gokce, Halil |
|
| dc.date |
2012-10-01T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T11:30:07Z |
|
| dc.date.available |
2021-12-03T11:30:07Z |
|
| dc.identifier |
6bc80080-5627-45ad-b80c-150eb687ae44 |
|
| dc.identifier |
10.1016/j.saa.2012.05.005 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/6bc80080-5627-45ad-b80c-150eb687ae44/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/92399 |
|
| dc.description |
In this study, the metal(II) halide of 2-(2'-thienyl)pyridine. (C9H7NS), (with synonym, 2-(2'-pyridyl)thiophene and 2-thiophen-2-ylpyridine), (in abbreviated pyth) have been formed by the reaction with copper chloride and was formulated as (Cu(pyth)(2)Cl-2). The structure and vibrational wavenumbers of the formed compound have been calculated by using density functional theory (DFT/B3LYP) method with 6-31++G(d,p) and LANL2DZ basis sets in the ground state, for the first time. Comparison of the observed IR and micro-Raman fundamental frequencies of the mentioned compound and calculated results by density functional B3LYP/6-31++G(d,p) and B3LYP/LANL2DZ methods indicates that B3LYP/LANL2DZ is superior to the scaled B3LYP/6-31++G(d,p) approach for both molecular vibrational modes and optimized geometric parameters of [Cu(pyth)(2)Cl-2] complex. The results of computations exhibit that the copper atom is surrounded by N atoms of pyth ligand molecule and Cl atoms. (C) 2012 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
A study of molecular structure and vibrational spectra of copper(II) halide complex of 2-(2 '-thienyl)pyridine |
|
| dc.type |
info:eu-repo/semantics/article |
|