A computational study of the fluorescence spectra of terphenyl-triethylamine exciplexes

We present a computational study of the exciplexes formed between the excited-state isomeric forms of terphenyl with ground-state triethylamine (TEA). Using a high-throughput workflow consisting of time-dependent density functional theory geometry optimizations and verification of charge transfer character, we identify a distribution of geometries that represent the exciplex state. Unlike para-terphenyl, the exciplexes formed by the ortho- and meta-isomers exhibit very small oscillator strengths, indicating weak or non-fluorescent behavior.