Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach

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dc.contributor.authorSayin, Koray
dc.contributor.authorKaraka, Duran
dc.contributor.authorKarakus, Nihat
dc.contributor.authorSayin, Tuba Alagoz
dc.contributor.authorZaim, Zinet
dc.contributor.authorKariper, Sultan Erkan
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:56:12Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:56:12Z
dc.date.issued2015
dc.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, Turkeyen_US
dc.description.abstractComputational 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.sponsorshipoffice of scientific research projects of Cumhuriyet University [F-372]en_US
dc.description.sponsorshipWe 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.identifier.doi10.1016/j.poly.2015.01.047en_US
dc.identifier.endpage146en_US
dc.identifier.issn0277-5387
dc.identifier.scopus2-s2.0-84923876170en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage139en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.poly.2015.01.047
dc.identifier.urihttps://hdl.handle.net/20.500.12418/7884
dc.identifier.volume90en_US
dc.identifier.wosWOS:000352663900020en_US
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.ispartofPOLYHEDRONen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectZn(II) and Ni(II) complexesen_US
dc.subjectDFT studiesen_US
dc.subjectSpectral studiesen_US
dc.subjectFMOsen_US
dc.subjectNLO propertiesen_US
dc.titleSpectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approachen_US
dc.typeArticleen_US

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