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Updated: Jan 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
A computational study of the fluorescence spectra of terphenyl-triethylamine exciplexes
Pallavi Sarkar1, Shaama Mallikarjun Sharada1,2
1Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, 90089, USA. ssharada@usc.edu.
Abstract:
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.
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