| dc.contributor.author | Sajan, D. | |
| dc.contributor.author | Erdogdu, Y. | |
| dc.contributor.author | Reshmy, R. | |
| dc.contributor.author | Dereli, O. | |
| dc.contributor.author | Thomas, K. Kurien | |
| dc.contributor.author | Joe, I. Hubert | |
| dc.date.accessioned | 2019-11-24T20:37:21Z | |
| dc.date.available | 2019-11-24T20:37:21Z | |
| dc.date.issued | 2011 | |
| dc.identifier.issn | 1386-1425 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.saa.2011.07.013 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12513/2343 | |
| dc.description | WOS: 000295956500018 | en_US |
| dc.description | PubMed ID: 21831702 | en_US |
| dc.description.abstract | The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified. The lowering of HOMO-LUMO energy gap clearly explains the charge transfer interactions taking place within the molecule. (C) 2011 Elsevier B.V. All rights reserved. | en_US |
| dc.description.sponsorship | Ahi Evran UniversityAhi Evran University [A10/2009] | en_US |
| dc.description.sponsorship | We thank referees for their valuable suggestions. The author (Y. Erdogdu) would like to thank Ahi Evran University Research Fund for its financial support, Project Numbers: A10/2009. We also thank Assoc. Prof. Dr. Mustafa Kurt for the 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.2011.07.013 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | 3-(Bromoacetyl)coumarin | en_US |
| dc.subject | FT-IR and FT-Raman spectra | en_US |
| dc.subject | DFT | en_US |
| dc.subject | NBO | en_US |
| dc.title | DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin | 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 | 82 | en_US |
| dc.identifier.issue | 1 | en_US |
| dc.identifier.startpage | 118 | en_US |
| dc.identifier.endpage | 125 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
