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Computational Studies of Water Splitting by Using Ruthenium Organometalic Compounds
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1  Molecular Simulation Research Laboratory, Department of Physical Chemistry, Iran University of Science and Technology, Tehran, Iran.

Abstract: Molecular geometries, electronic structures, and optical absorption spectra were investigated using density functional theory (DFT) at the HF/3-21G and B3LYP/3-21G levels for heteroleptic ruthenium dye, both in the gas phase and in water solution. The vertical excitation energies were calculated within the framework of the time-dependent DFT (TD-DFT) approach, whereas the solvent effects were taken into account using the conductor like polarizable continuum model (CPCM). Our results show that the three highest occupied molecular orbitals (HOMOs) are composed of Ru 4d orbitals. The spectra in the range of 350-600 nm were found to originate from metal-to-ligand charge-transfer (MLCT) transitions. The solvent effects lead to changes in both the geometries and the absorption spectra. The results of this work suggest that Ruthenium-based complexes might be effective sensitizers for next-generation dye-Sensitized Photoelectrochemical Cell.
Keywords: DFT; TD-DFT; heteroleptic ruthenium dye; water splitting