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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

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

The following organizations are thanked for financial support: the HPC-Europa2 Transnational Access program of the European Union, the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU), and the DIUE of the Generalitat de Catalunya (project number 2009SGR528), and Serbian Ministry of Science under project 172035. Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003

Royal Society of Chemistry (RSC)

Manager: Ministerio de Ciencia e Innovaci贸n (Espanya)
Generalitat de Catalunya. Ag猫ncia de Gesti贸 d鈥橝juts Universitaris i de Recerca
Author: Zlatar, Matija
Gruden-Pavlovi膰, Maja
G眉ell Serra, Mireia
Swart, Marcel
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
The following organizations are thanked for financial support: the HPC-Europa2 Transnational Access program of the European Union, the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU), and the DIUE of the Generalitat de Catalunya (project number 2009SGR528), and Serbian Ministry of Science under project 172035. Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003
Document access: http://hdl.handle.net/2072/296707
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Rights: Tots els drets reservats
Subject: Funcional de densitat, Teoria del
Density functionals
Metalls de transici贸 -- Compostos
Transition metal compounds
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
Type: info:eu-repo/semantics/article
Repository: Recercat

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