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

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.This is the peer-reviewed version of the following article: Zlatar, M.; Gruden-Pavlović, M.; Gueell, M.; Swart, M. 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. Physical Chemistry Chemical Physics 2013, 15 (18), 6631–6639. [https://doi.org/10.1039/c2cp43735j]Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3475