Jump to main content
Jump to site search

Issue 42, 2014
Previous Article Next Article

Probing the photophysical capability of mono and bis(cyclometallated) Fe(ii) polypyridine complexes using inexpensive ground state DFT

Author affiliations

Abstract

The abundance and low toxicity of iron with respect to ruthenium would certainly make it valuable for photophysical applications if one could circumvent its tendency to make high-spin compounds and the kinetic lability of its polypyridine complexes, both related to the presence of low-lying quintet metal-centered excited states. The aim of this study was to probe the photophysical potential of six cyclometallated Fe(II) polypyridine complexes by means of ground state DFT and TDDFT calculations. Quantitative and qualitative indicators were extracted from such calculations and bring us to the conclusion that two complexes should display promising photophysical properties: Fe(NCN)(NNC) and Fe(NNC)2.

Graphical abstract: Probing the photophysical capability of mono and bis(cyclometallated) Fe(ii) polypyridine complexes using inexpensive ground state DFT

Back to tab navigation

Supplementary files

Article information


Submitted
27 Jun 2014
Accepted
26 Aug 2014
First published
28 Aug 2014

Dalton Trans., 2014,43, 15898-15905
Article type
Paper

Probing the photophysical capability of mono and bis(cyclometallated) Fe(II) polypyridine complexes using inexpensive ground state DFT

I. M. Dixon, S. Khan, F. Alary, M. Boggio-Pasqua and J.-L. Heully, Dalton Trans., 2014, 43, 15898
DOI: 10.1039/C4DT01939C

Social activity

Search articles by author

Spotlight

Advertisements