DFT optimised structures of a series of bichromophoric photosensitisers

This dataset contains the DFT optimised xyz geometries of a series of bichromophoric photosensitisers where the metal corresponds to a Re(I)CO3Cl or a Pt(4-pentylphenylacetylide)2 core and the organic ligand is comprised of a 1,10-phenanthroline (phen) acceptor connected to a triphenylamine (TPA) donor via a variable bridging moiety (B). The bridging units explored are thiophene (thio), ethynyl (CC) and 1,2,3-triazole (trz). In the case of the thio and trz complexes, rotation of the bridging group means that rotamers are possible. Four rotamers were identified in both the ground state (S0) and the lowest triplet state (T1) and their structures provided. They are labelled A through D, where A corresponds to the lowest energy structure. The S0 rotamers of the thio-TPA ligand are also given. All structures were confirmed to be energetic minima via frequency calculations.