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 pro...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2013-05, Vol.15 (18), p.6631-6639
Main Authors: ZLATAR, Matija, GRUDEN-PAVLOVIC, Maja, GÜELL, Mireia, SWART, Marcel
Format: Article
Language:English
Subjects:
Cations
Chemistry
Chromium - chemistry
Cobalt - chemistry
Computation
Coordination Complexes - chemistry
Exact sciences and technology
Heterocyclic Compounds - chemistry
Inorganic chemistry and origins of life
Ligands
Physical chemistry
Quantum Theory
Spectra
Spectrophotometry, Ultraviolet
Transition Elements - chemistry
Transition metals
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c2cp43735j