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dc.contributor.authorKarakaş, Duran-
dc.contributor.authorSayin, Koray-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
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(II) 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 dxz, dyzdz2 or dx2-y2, dxydz2 transitions. en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.52A(04) [April 2013]en_US
dc.subjectTheoretical chemistryen_US
dc.subjectDensity functional calculationsen_US
dc.subjectTime dependent density functional calculationsen_US
dc.subjectTripodal tetramine ligandsen_US
dc.titleDFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligandsen_US
Appears in Collections:IJC-A Vol.52A(04) [April 2013]

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