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 language | English (US) |
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Pages (from-to) | 42-46 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 574 |
DOIs | |
State | Published - Jun 14 2013 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry