Organic photovoltaic materials can offer far greater flexibility than traditional inorganic materials, and have seen dramatic advancements in recent years. Spectroscopic techniques have been utilized to investigate charge transfer dynamics in such organic photovoltaic materials by taking advantage of vibrational frequency shifts in carbonyl functional groups. We present here a theoretical investigation of the relationship between the calculated vibrational frequencies of the C=O stretch in organic donor-acceptor systems and the observed electric field along that bond. Various organic charge transfer systems were investigated in their ground states and charge-transfer states.

Theoretical investigation of vibrational frequency shifts as probes of charge transfer in organic systems

253rd National Meeting (2017)

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