| dc.creator |
Rani, Usha |
|
| dc.creator |
Sudha, S. |
|
| dc.creator |
OTURAK, Halil |
|
| dc.creator |
Sundaraganesan, N. |
|
| dc.date |
2011-04-30T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T10:49:06Z |
|
| dc.date.available |
2020-10-06T10:49:06Z |
|
| dc.identifier |
93e3a524-aa89-4b93-acd6-20e1b2518e5b |
|
| dc.identifier |
10.1016/j.saa.2011.01.028 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/93e3a524-aa89-4b93-acd6-20e1b2518e5b/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/66664 |
|
| dc.description |
Quantum chemical calculations of energies, geometrical structural parameters, harmonic and anharmonic frequencies of 2,4-DCP and 4,6-DCP were carried out by HF and density functional theory methods with 6-311++G(d,p) as basis set. The assignment of each normal mode has been made using the observed and calculated frequencies, their IR and Raman intensities. A detailed interpretation of the FT-IR and Fr-Raman spectra of 2,4-DCP and 4,6-DCP was reported on the basis of the calculated potential energy distribution (HD). A comparison of theoretically calculated vibrational frequencies atB3LYP/6-311++G(d,p) with FT-IR and FT-Raman experimental data shows good agreement between them. Natural atomic charges of 2,4-DCP and 4,6-DCP were calculated and compared with pyrimidine molecule. (C) 2011 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Molecular structure, harmonic and anharmonic frequency calculations of 2,4-dichloropyrimidine and 4,6-dichloropyrimidine by HF and density functional methods |
|
| dc.type |
info:eu-repo/semantics/article |
|