Research Specifications

In the past decade the development transition metal catalysts for water splitting or other reactions existing in the photosynthesis has been attracted particular attention[1]. The complexes based on Ruthenium and chelating ligands formed from fused aromatic rings mononuclear, e. g. , 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 Dependent Density Functional Theory (TD-DFT) computations of the electronic spectrum this complex. The calculations were carried out by ORCA (quantum chemistry program) [3] at B3LYP level of theory, LANL2DZ basis set for Ru atom and 6-311G basis set for other atoms. The used basis set for Ru atom, LANL2DZ, does not exist in ORCA data set, therefore we used it as external basis set taken from EMSL [4]. In this regard we report here the results of the TD-DFT computations of the derivatives of complex in the ground state as well as electronic excited states. These results are included the geometrical structure and the electronic spectra and the transition between various electronic states. The results show several spectral bands that could been attributed to metal-to-ligand charge transfer (MLCT) process.