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Issue 18, 2013
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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

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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.

Graphical abstract: 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

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Publication details

The article was received on 23 Oct 2012, accepted on 22 Nov 2012 and first published on 23 Nov 2012


Article type: Paper
DOI: 10.1039/C2CP43735J
Citation: Phys. Chem. Chem. Phys., 2013,15, 6631-6639
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    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

    M. Zlatar, M. Gruden-Pavlović, M. Güell and M. Swart, Phys. Chem. Chem. Phys., 2013, 15, 6631
    DOI: 10.1039/C2CP43735J

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