| dc.creator |
Guclu, Vesile |
|
| dc.creator |
Saglam, Adnan |
|
| dc.creator |
UCUN, Fatih |
|
| dc.date |
2008-07-31T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T09:48:20Z |
|
| dc.date.available |
2020-10-06T09:48:20Z |
|
| dc.identifier |
3f93e06b-7d36-4086-b5cf-2aec922c73d5 |
|
| dc.identifier |
10.1016/j.saa.2007.07.047 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/3f93e06b-7d36-4086-b5cf-2aec922c73d5/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/58213 |
|
| dc.description |
The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine molecules have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d,p) basis set. The comparison of the experimental and calculated spectra of the molecules have shown that they exist in two conformations with the two O-H bond angles (110 degrees and 250 degrees) respective to the C-O bond in the ground state and their energy curves having two minimums have been drawn. (C) 2007 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Ab initio Hartree-Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine |
|
| dc.type |
info:eu-repo/semantics/article |
|