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We present a detailed study of charge transfer (CT) excited states for alarge number of structural conformations in a light-harvestingCarotenoid-diaryl-Porphyrin-C60 (CPC60) molecular triad. The molecular triadundergoes a photoinduced charge transfer process exhibiting a large excitedstate dipole moment, making it suitable for application to molecular-scaleopto-electronic devices. An important consideration is that the conformationalflexibility of the CPC 60 triad impacts its dynamics in solvents. Sinceexperimentally measured dipole moments for the triad of ~110 Debye (D) and ~160Debye strongly indicate a range in conformational variability for the triad inthe excited state, studying the effect of conformational changes on the CTexcited state energetics furthers the understanding of its charge transferstates. We have calculated the lowest CT excited state energies for a series of14 triad conformers, where the structural conformations were generated byincrementally scanning a 360 degree torsional (dihedral) twist at theC60-porhyrin linkage and the porphyrin-carotenoid linkage. Additionally, fivedifferent CPC60 conformations were studied to determine the effect ofpi-conjugation and particle-hole Coulombic attraction on the CT excitationenergies. Our calculations show that structural conformational changes in thetriad show a variation of ~0.4 eV in CT excited state energies in thegas-phase. The corresponding calculated excited state dipoles show a range of88 D - 188 D.

The Effect of Structural Conformational Changes on Charge Transfer States in a Light-Harvesting Carotenoid-diaryl-Porphyrin-C60 Molecular Triad