Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex

Yuexing Zhang*, Frédéric Castet, Benoît Champagne

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The first hyperpolarizability (β) of [Ru II -(NH 3 ) 5 (4-AcPhQ)] 3+ and of its oxidized form [Ru III -(NH 3 ) 5 (4-AcPhQ)] 4+ , previously synthesized and characterized by Coe and co-workers by means of hyper-Rayleigh scattering measurements, has been calculated using time-dependent density functional theory and analyzed resorting to the summation-over-states scheme. Besides confirming a β contrast of at least one order of magnitude, calculations point out the key role of the metal-to-ligand charge transfer state, which is responsible for the larger β response of the reduced Ru(II) form. Results also evidence the small contribution to β of the higher-energy intra-ligand charge transfer excited states, as well as the small changes of the depolarization ratio upon oxidation.

Original languageEnglish (US)
Pages (from-to)42-46
Number of pages5
JournalChemical Physics Letters
Volume574
DOIs
StatePublished - Jun 14 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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