The Electronic Structure and Spectra Ru(bpy)2/3(+) of Using the Time Dependent Density Functional Theory Computations

In the past decade the development transition metal catalysts for water splitting or otherreactions existing in the photosynthesis has been attracted particular attention [1]. The complexesbased on Ruthenium and chelating ligands formed from fused aromatic rings mononuclear, e. g.Ru(bpy)2/3(+), are considered by theoretical, experimental and industrial scientists and researchers.Recently Heully et al. [2] have published a paper included the results of the Time DependentDensity Functional Theory (TD-DFT) computations of the electronic spectrum this complex.The calculations were carried out by ORCA (quantum chemistry program) [3] at B3LYPlevel of theory, LANL2DZ basis set for Ru atom and 6-311G basis set for other atoms. The usedbasis set for Ru atom, LANL2DZ, does not exist in ORCA data set, therefore we used it asexternal basis set taken from EMSL [4].In this regard we report here the results of the TD-DFT computations of the derivatives ofRu(bpy)2/3(+) complex in the ground state as well as electronic excited states. These results areincluded the geometrical structure and the electronic spectra and the transition between variouselectronic states.The results show several spectral bands that could been attributed to metal-to-ligand chargetransfer (MLCT) process.

کلیدواژه ها:

Water Splitting ، Photosynthesis ، TD-DFT ، Electronic Spectrum ، Spectral Bands ، Metal-to- Ligand-Charge-Transfer