title: Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations.
abstract: We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(ii) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
authors.affiliation: Center for Chemistry, IHTM, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.
authors.forename: Matija
authors.initials: M
authors.lastname: Zlatar
authors.forename: Maja
authors.initials: M
authors.lastname: Gruden-Pavlović
authors.forename: Mireia
authors.initials: M
authors.lastname: Güell
authors.forename: Marcel
authors.initials: M
authors.lastname: Swart
mesh_terms: D002857:Chromium / Q000737:chemistry; D003035:Cobalt / Q000737:chemistry; D056831:Coordination Complexes / Q000737:chemistry*; D006571:Heterocyclic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D006571:Heterocyclic Compounds; D028561:Transition Elements; D002857:Chromium; D003035:Cobalt; C075712:1,4,7-triazacyclononane