Issue 18, 2013
From the journal:

Physical Chemistry Chemical Physics

Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations†

Matija Zlatar,a   Maja Gruden-Pavlović,*b   Mireia Güellc  and  Marcel Swart*cd  

* Corresponding authors

a Center for Chemistry, IHTM, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia

b Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia
E-mail: gmaja@chem.bg.ac.rs

c Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, Facultat de Ciències, 17071 Girona, Spain

d Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Spain
E-mail: marcel.swart@icrea.cat
Fax: +34 972 418356
Tel: +34 972 418861

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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Article information

DOI
https://doi.org/10.1039/C2CP43735J
Article type
Paper
Submitted
23 Oct 2012
Accepted
22 Nov 2012
First published
23 Nov 2012

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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