Issue 18, 2013

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

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

Supplementary files

Article information

Article type
Paper
Submitted
23 Oct 2012
Accepted
22 Nov 2012
First published
23 Nov 2012

Phys. Chem. Chem. Phys., 2013,15, 6631-6639

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements