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Issue 45, 2010
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Electronic peculiarities of the excited states of [RuN5C]+vs. [RuN6]2+ polypyridine complexes: insight from theory§

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Abstract

The ground state, oxidized ground state, 3MLCT and 3MC excited states have been studied by DFT and TDDFT for two Ru(II) complexes bearing an N6 or N5C coordination sphere. The effect of replacing one Ru–N dative bond by one Ru–C covalent bond have been studied and quantified on their ground state by the means of geometry optimization, NBO analysis and calculation of their IR vibrations. IR fingerprints of the Ru–C bond have been found at 945 and 1113 cm−1. In addition, this study confirmed and quantified the effects of N→C substitution on the spectroscopic properties of the [RuN5C]+ complex: a broader and bathochromically-shifted absorption spectrum, a smaller ground–3MLCT energy gap and a highly energetic 3MC state are the major characteristics of the carbon-containing monocationic complex.

Graphical abstract: Electronic peculiarities of the excited states of [RuN5C]+vs. [RuN6]2+ polypyridine complexes: insight from theory

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Article information


Submitted
28 May 2010
Accepted
14 Sep 2010
First published
19 Oct 2010

Dalton Trans., 2010,39, 10959-10966
Article type
Paper

Electronic peculiarities of the excited states of [RuN5C]+vs. [RuN6]2+ polypyridine complexes: insight from theory

I. M. Dixon, F. Alary and J. Heully, Dalton Trans., 2010, 39, 10959
DOI: 10.1039/C0DT00563K

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