The thermally activated delayed fluorescence (TADF) behaviours of seventeen organic TADF emitters and two non-TADF chromophores bearing {various|numerous|different|a variety of|several|many} donor and acceptor moieties {were|had been|have been} investigated, focusing on their torsion angles, singlet-triplet gap (ΔEST), spin orbit couplings (SOC) and topological ΦS index. Electronic structure calculations {were|had been|have been} performed {in the|within the|inside the} framework {of the|from the|in the|on the|with the|of your} Tamm-Dancoff approximation (TDA) {allowing|permitting|enabling} to characterize reverse intersystem crossing (RISC) probability {between|in between|among|amongst|involving} the S1 and T1 states. {In addition|Additionally|Furthermore|Moreover|Also}, experimental ΔEST {data|information} {were|had been|have been} taken into account to {choose|select|pick|decide on|opt for|pick out} {the most|probably the most|essentially the most|one of the most|by far the most} {appropriate|suitable|proper|acceptable} functional and basis set, {while|whilst|although|even though|when|though} absorption spectra {were|had been|have been} obtained by {considering|contemplating|thinking about|taking into consideration|thinking of} vibrational and dynamical effects {through|via|by means of|by way of} a Wigner sampling {of the|from the|in the|on the|with the|of your} ground state equilibrium regions. Examining {all the|all of the|each of the} parameters obtained in our computational study, we rationalized the influence of electron-donating and electron-accepting groups {and the|and also the|as well as the|along with the|plus the} effects of geometrical {factors|elements|aspects|variables|components|things}, namely torsion angles, on a wide class of diverse compounds {ultimately|in the end|eventually} {providing|supplying|offering|delivering|giving} {an easy|a simple} and computationally {effective|efficient|successful|powerful|productive|helpful} protocol to assess TADF efficiencies. 2369772-11-0 manufacturer 1427158-38-0 site PMID:23008002
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