| dc.contributor.author | Arslan, H. | |
| dc.contributor.author | Senguel, A. | |
| dc.contributor.author | Ayguen, S. | |
| dc.contributor.author | Karadayi, N. | |
| dc.contributor.author | Bayari, S. Haman | |
| dc.date.accessioned | 2020-06-21T15:19:11Z | |
| dc.date.available | 2020-06-21T15:19:11Z | |
| dc.date.issued | 2007 | |
| dc.identifier.issn | 0022-2860 | |
| dc.identifier.issn | 1872-8014 | |
| dc.identifier.uri | https://doi.org/10.1016/j.molstruc.2006.10.045 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12712/19828 | |
| dc.description | Sengul, Abdurrahman/0000-0001-6851-4612 | en_US |
| dc.description | WOS: 000249264000011 | en_US |
| dc.description.abstract | The X-ray and infrared spectroscopic analysis of 2-pyridone-6-carboxylic acid are reported. The crystals of investigated molecule belong to P2(1)/(c) of the monoclinic system, a = 11.714 angstrom, b = 3.7088 angstrom, c = 18.223 angstrom and beta = 123.71 degrees. The molecule is found in the ketonic form. Comprehensive studies of the molecular structures and vibrational frequencies and infrared intensities of the molecule have been performed by using Hartree-Fock, density functional B3LYP and second-order Moller-Plesset MP2 methods with the 6-31G+(d,p) basis set. The calculated geometrical parameters of investigated molecule in gas phase were compared with the experimental X-ray data. (C) 2006 Elsevier B.V. All rights reserved. | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | Elsevier | en_US |
| dc.relation.isversionof | 10.1016/j.molstruc.2006.10.045 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | molecular structure | en_US |
| dc.subject | X-ray | en_US |
| dc.subject | infrared | en_US |
| dc.subject | theoretical calculation | en_US |
| dc.subject | 6-hydroxypicoline | en_US |
| dc.subject | 2-pyridone-6-carboxylic acid | en_US |
| dc.title | Infrared spectrum, molecular structure and theoretical calculation of 2-pyridone-6-carboxylic acid | en_US |
| dc.type | article | en_US |
| dc.contributor.department | OMÜ | en_US |
| dc.identifier.volume | 839 | en_US |
| dc.identifier.issue | 01.Mar | en_US |
| dc.identifier.startpage | 76 | en_US |
| dc.identifier.endpage | 83 | en_US |
| dc.relation.journal | Journal of Molecular Structure | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
