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

Isabelle Dixon 1, 2 Fabienne Alary 2 Jean-Louis Heully 2
1 LCC - Laboratoire de chimie de coordination
2 Chimie des éléments d & f (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
Abstract : The ground state, oxidized ground state, (3)MLCT and (3)MC excited states have been studied by DFT and TDDFT for two Ru(II) complexes bearing an N(6) or N(5)C 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 [RuN(5)C](+) complex: a broader and bathochromically-shifted absorption spectrum, a smaller ground-(3)MLCT energy gap and a highly energetic (3)MC state are the major characteristics of the carbon-containing monocationic complex.
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Submitted on : Tuesday, June 11, 2013 - 3:12:21 PM
Last modification on : Friday, January 10, 2020 - 9:10:16 PM

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Isabelle Dixon, Fabienne Alary, Jean-Louis Heully. Electronic peculiarities of the excited states of [RuN5C]+ vs. [RuN6]2+ polypyridine complexes: insight from theory.. Dalton Transactions, Royal Society of Chemistry, 2010, 39 (45), pp.10959-66. ⟨10.1039/c0dt00563k⟩. ⟨hal-00832884⟩

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