| dc.contributor.author | Sayin, Koray | |
| dc.contributor.author | Karaka, Duran | |
| dc.contributor.author | Karakus, Nihat | |
| dc.contributor.author | Sayin, Tuba Alagoz | |
| dc.contributor.author | Zaim, Zinet | |
| dc.contributor.author | Kariper, Sultan Erkan | |
| dc.date.accessioned | 2019-07-27T12:10:23Z | |
| dc.date.accessioned | 2019-07-28T09:56:12Z | |
| dc.date.available | 2019-07-27T12:10:23Z | |
| dc.date.available | 2019-07-28T09:56:12Z | |
| dc.date.issued | 2015 | |
| dc.identifier.issn | 0277-5387 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.poly.2015.01.047 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12418/7884 | |
| dc.description | WOS: 000352663900020 | en_US |
| dc.description.abstract | Computational studies were carried out on three Zn(II) and three Ni(II) complexes, namely [NiL1(phen)(2)], [ZnL1(phen)(2)], [NiL2(phen)(2)], [ZnL2(phen)(2)], [NiL3(phen)(2)] and [ZnL3(phen)(2)]. These complexes were synthesized in 2014 by Raman and Mahalalcshmi. Optimized structures of the studied complexes were calculated. IR and UV Vis spectra were calculated and examined in detail. Additionally, non-linear optical (NLO) properties and natural electron configurations of the metal atoms were investigated 'using some quantum chemical parameters and natural bond orbital (NBO) analysis. (C) 2015 Elsevier Ltd. All rights reserved. | en_US |
| dc.description.sponsorship | office of scientific research projects of Cumhuriyet University [F-372] | en_US |
| dc.description.sponsorship | We are grateful to the office of scientific research projects of Cumhuriyet University (Project No.: F-372) for financial support. The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources). | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | en_US |
| dc.relation.isversionof | 10.1016/j.poly.2015.01.047 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Zn(II) and Ni(II) complexes | en_US |
| dc.subject | DFT studies | en_US |
| dc.subject | Spectral studies | en_US |
| dc.subject | FMOs | en_US |
| dc.subject | NLO properties | en_US |
| dc.title | Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach | en_US |
| dc.type | article | en_US |
| dc.relation.journal | POLYHEDRON | en_US |
| dc.contributor.department | [Sayin, Koray -- Sayin, Tuba Alagoz -- Kariper, Sultan Erkan] Cumhuriyet Univ, Inst Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Karaka, Duran -- Karakus, Nihat -- Zaim, Zinet] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
| dc.identifier.volume | 90 | en_US |
| dc.identifier.endpage | 146 | en_US |
| dc.identifier.startpage | 139 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
