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Issue 44, 2010
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Simulation of the resonance Raman intensities of a rutheniumpalladium photocatalyst by time dependent density functional theory

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Abstract

The absorption and resonance Raman (RR) properties of the [(tbbpy)2Ru(tpphz)PdCl2]2+ photocatalyst have been investigated by means of time-dependent density functional theory calculations. With the intention of evaluating the accuracy of the computations, three different exchange-correlation (XC) functionals, namely B3LYP, B3LYP-35 and CAM-B3LYP, have been considered and the effects of the solvent have been described within the polarizable continuum model. It is demonstrated that the inclusion of the solvent effects within the simulations is mandatory to obtain a correct description of the excited states contributing to the first absorption band. The RR spectra of the complex have been simulated for several excitation wavelengths and have allowed an assignment of all the intense experimental bands. The calculations succeed in reproducing several aspects of the experimental absorption and RR spectra, but it is also seen that the choice of the XC functional can lead to significant differences in the simulated spectra and that none of the considered functionals succeed in reproducing all the experimental features.

Graphical abstract: Simulation of the resonance Raman intensities of a ruthenium–palladium photocatalyst by time dependent density functional theory

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Publication details

The article was received on 21 Jun 2010, accepted on 20 Sep 2010 and first published on 15 Oct 2010


Article type: Paper
DOI: 10.1039/C0CP00942C
Citation: Phys. Chem. Chem. Phys., 2010,12, 14812-14821
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    Simulation of the resonance Raman intensities of a rutheniumpalladium photocatalyst by time dependent density functional theory

    J. Guthmuller and L. González, Phys. Chem. Chem. Phys., 2010, 12, 14812
    DOI: 10.1039/C0CP00942C

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