| dc.contributor.author | Erdogdu, Y. | |
| dc.contributor.author | Unsalan, O. | |
| dc.contributor.author | Sajan, D. | |
| dc.contributor.author | Gulluoglu, M. T. | |
| dc.date.accessioned | 2019-11-24T20:37:34Z | |
| dc.date.available | 2019-11-24T20:37:34Z | |
| dc.date.issued | 2010 | |
| dc.identifier.issn | 1386-1425 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.saa.2010.02.043 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12513/2381 | |
| dc.description | WOS: 000278299800005 | en_US |
| dc.description | PubMed ID: 20363663 | en_US |
| dc.description.abstract | NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational wavenumbers. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules. The assignment of fundamental vibrations agrees well with the calculated wavenumbers. (C) 2010 Elsevier B.V. All rights reserved. | en_US |
| dc.description.sponsorship | Ahi Evran UniversityAhi Evran University [A10/2009] | en_US |
| dc.description.sponsorship | This work was supported by the Research Fund of Ahi Evran University Project Numbers: A10/2009. We wish to thank the central laboratory of M ETU for Raman spectral recording and Gazi University Art and Science Faculty Department of Chemistry for infrared spectral recording. We wish thanks to Assoc. Prof. Dr Mustafa KURT for Gaussian 03W program package. | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | en_US |
| dc.relation.isversionof | 10.1016/j.saa.2010.02.043 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Infrared spectra | en_US |
| dc.subject | Raman Spectra | en_US |
| dc.subject | Density functional theory | en_US |
| dc.subject | 6-Chloroflavone | en_US |
| dc.title | Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations | en_US |
| dc.type | article | en_US |
| dc.relation.journal | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | en_US |
| dc.contributor.department | Kırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü | en_US |
| dc.identifier.volume | 76 | en_US |
| dc.identifier.issue | 2 | en_US |
| dc.identifier.startpage | 130 | en_US |
| dc.identifier.endpage | 136 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
