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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Zlatar, Matija
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Gruden-Pavlović, Maja
​ ​ scopusId Güell Serra, Mireia​ ​
Güell Serra, Mireia
orcId Swart, Marcel​ researcherId Swart, Marcel​ scopusId Swart, Marcel​ ​
Swart, Marcel
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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 ​
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