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

Phys Chem Chem Phys. 2013 May 14;15(18):6631-9. doi: 10.1039/c2cp43735j.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chromium / chemistry
  • Cobalt / chemistry
  • Coordination Complexes / chemistry*
  • Heterocyclic Compounds / chemistry*
  • Quantum Theory
  • Spectrophotometry, Ultraviolet
  • Transition Elements / chemistry*

Substances

  • Coordination Complexes
  • Heterocyclic Compounds
  • Transition Elements
  • Chromium
  • Cobalt
  • 1,4,7-triazacyclononane