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

文献情報

出版日 2010-10-15

DOI 10.1039/C0CP00942C

インパクトファクター 3.676

著者

Julien Guthmuller, Leticia González

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.