| dc.contributor.author | Gunduz, Bayram | |
| dc.contributor.author | Kurban, Mustafa | |
| dc.date.accessioned | 2019-11-24T21:00:29Z | |
| dc.date.available | 2019-11-24T21:00:29Z | |
| dc.date.issued | 2018 | |
| dc.identifier.issn | 0925-3467 | |
| dc.identifier.issn | 1873-1252 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.optmat.2018.09.011 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12513/3415 | |
| dc.description | WOS: 000447575500055 | en_US |
| dc.description.abstract | The changes in the structural, electronic, vibrational and optical properties of 5-Bromo-2-nitropyridine organic molecule have been investigated. The semi-emprical realtions have been proposed for the calculation of the refractive index (n). The energy gap (E-g), harmonic frequencies, Mullkien atomic charges, density of states (DOS), radial distribution functions (RDFs) and coordination number of binary interactions were searched. Ultraviolet-visible (UV-Vis) spectral analysis has been carried out using experimental techniques and time dependent (TD) DFT calculations. The stability of the organic compound changes based on solvent environment. Eg decreases depending on increase in the concentration. The compound in chloroform is more stable than that of the other solvents. The theoretical calculations are consistent with the experimental results. | en_US |
| dc.description.sponsorship | Ahi Evran University Scientific Research Projects Coordination Unit, Turkey [TBY.E2.17.008] | en_US |
| dc.description.sponsorship | The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Centre (TRUBA resources). This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. Project Number: TBY.E2.17.008, Turkey. | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | ELSEVIER SCIENCE BV | en_US |
| dc.relation.isversionof | 10.1016/j.optmat.2018.09.011 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Organic molecules | en_US |
| dc.subject | Photophysical properties | en_US |
| dc.subject | Electronic structure | en_US |
| dc.subject | Density-functional theory | en_US |
| dc.subject | Refractive index | en_US |
| dc.title | Photophysical and optical properties of 5-Bromo-2-nitropyridine organic molecule: Experiment and theory | en_US |
| dc.type | article | en_US |
| dc.relation.journal | OPTICAL MATERIALS | en_US |
| dc.contributor.department | Kırşehir Ahi Evran Üniversitesi, Teknik Bilimler Meslek Yüksekokulu, Elektrik ve Otomasyon Bölümü | en_US |
| dc.identifier.volume | 85 | en_US |
| dc.identifier.startpage | 373 | en_US |
| dc.identifier.endpage | 381 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
