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

Y. Zhang, F. Castet, B. Champagne

Research output: Contribution to journalArticlepeer-review

Abstract

The first hyperpolarizability (β) of [Ru-(NH )(4-AcPhQ)] and of its oxidized form [Ru-(NH)(4-AcPhQ)], 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
Pages (from-to)42-46
Number of pages5
JournalChemical Physics Letters
Volume574
DOIs
Publication statusPublished - 14 Jun 2013

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