DFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands

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dc.contributor.authorKarakas, Duran
dc.contributor.authorSayin, Koray
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T10:00:07Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T10:00:07Z
dc.date.issued2013
dc.department[Karakas, Duran -- Sayin, Koray] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkeyen_US
dc.description.abstractCopper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)](2+) (1), [Cu(tren)(NH3)](2+) (2), [Cu(332)(NH3)](2+) (3) and [Cu(322)(NH3)](2+) (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)(3), N(CH2CH2NH2)(3), N[(CH2CH2CH2NH2)(2)(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)(2)], respectively). The optimization results show that the copper(II) center is trigonal bipyramidal for the studied complexes. Charge distributions on the donor and acceptor atoms are evaluated by natural population analysis. The charge distribution indicates that the ligands transfer their negative charges to copper(I1) ions during formation of the complexes. Electronic excitation energies of copper(II) complexes are calculated with time dependent density functional theory in gas phase. It is found that the most intense bands at electronic spectra of complexes stem from d(xz), d(yz)-> d(z)(2) or d(x-y)(22), d(xy)-> d(z)(2) transitions.en_US
dc.description.sponsorshipScientific Research Projects of Cumhuriyet University, Sivas, Turkey [F-308]en_US
dc.description.sponsorshipWe thank, the Scientific Research Projects of Cumhuriyet University, Sivas, Turkey (Project No. F-308) for financial support.en_US
dc.identifier.endpage485en_US
dc.identifier.issn0376-4710
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-84876470240en_US
dc.identifier.scopusqualityQ4
dc.identifier.startpage480en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12418/8745
dc.identifier.volume52en_US
dc.identifier.wosWOS:000317810800004en_US
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherNATL INST SCIENCE COMMUNICATION-NISCAIRen_US
dc.relation.ispartofINDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTheoretical chemistryen_US
dc.subjectDensity functional calculationsen_US
dc.subjectTime dependent density functional calculationsen_US
dc.subjectTripodal tetramine ligandsen_US
dc.subjectCopperen_US
dc.titleDFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligandsen_US
dc.typeArticleen_US

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