DFT optimised structures of Ru(II)-based photocatalysts
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DFT optimised xyz structures of a series of [(N,N)<sub>2</sub>Ru(tpphz)RhCp<sup>*</sup>Cl]<sup>n+/-</sup> complexes, where the (N,N) ligand is varied ((N,N)= tbbpy, prbim, prbimOMe2, dmabim, bim). The optimised geometries of the singlet electronic ground state (S0), the triplet metal-to-ligand charge transfer (3MLCT) to the bridging ligand and the triplet metal centred state on the Ru centre (3MC) are provided, as well as the linear interpolated geometries connecting the 3MLCT and 3MC states.
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Zenodo创建时间：
2022-11-14
