A Computational Descriptor Analysis on Excited State Behaviours of a Series of TADF and Non-TADF Compounds

02 November 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The thermally activated delayed fluorescence (TADF) behaviours of seventeen organic TADF emitters and two non-TADF chromophores bearing various donor and acceptor moieties were investigated, focusing on their torsion angles, singlet-triplet gap (ΔEST), spin orbit couplings (SOC) and topological ΦS index. Electronic structure calculations were performed in the framework of the Tamm-Dancoff approximation (TDA) allowing to characterize reverse intersystem crossing (RISC) probability between the S1 and T1 states. In addition, experimental ΔEST data were taken into account to choose the most appropriate functional and basis set, while absorption spectra were obtained by considering vibrational and dynamical effects through a Wigner sampling of the ground state equilibrium regions. Examining all the parameters obtained in our computational study, we rationalized the influence of electron-donating and electron-accepting groups and the effects of geometrical factors, namely torsion angles, on a wide class of diverse compounds ultimately providing an easy and computationally effective protocol to assess TADF efficiencies.


Quantum Mechanics
TD-DFT (Time-Dependent DFT)
Delayed Fluorescence
TADF (Thermally Activated Delayed Fluorescence)
OLED (Organic Light-Emitting Diodes)
Nature of States
Excited State
Molecular Modeling
Spin Orbit Coupling (SOC)
Triplet-Singlet Gap


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