{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T00:08:17Z","timestamp":1790208497596,"version":"4.1.0"},"reference-count":86,"publisher":"AIP Publishing","issue":"17","funder":[{"name":"Research Council of Norway Through a Center of Excellence Grant","award":["262695"],"award-info":[{"award-number":["262695"]}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2022,11,7]]},"abstract":"<jats:p>We highlight the important roles the direct spin\u2013orbit (DSO) coupling, the spin-vibronic (SV) coupling, and the dielectric constant of the medium play on the reverse intersystem crossing (RISC) mechanism of TXO-TPA and TXO-PhCz molecules. To understand this complex phenomenon, we have calculated the RISC rate constant, kRISC, using a time-dependent correlation function-based method within the framework of second-order perturbation theory. Our computed kRISC in two different solvents, toluene and chloroform, suggests that in addition to the DSO, a dielectric medium-dependent SV mechanism may also have a significant impact on the net enhancement of the rate of RISC from the lowest triplet state to the first excited singlet state. Whereas we have found that kRISC of TXO-TPA is mostly determined by the DSO contribution independent of the choice of the solvent, the SV mechanism contributes more than 30% to the overall kRISC of TXO-PhCz in chloroform. In toluene, however, the SV mechanism is less important for the RISC process of TXO-PhCz. An analysis of mode-specific nonadiabatic coupling (NAC) between T2 and T1 of TXO-PhCz and TXO-TPA suggests that the NAC values in certain normal modes of TXO-PhCz are much higher than those of TXO-TPA, and it is more pronounced with chloroform as a solvent. The findings demonstrate the role of the solvent-assisted SV mechanism toward the net RISC rate constant, which in turn maximizes the efficiency of thermally activated delayed fluorescence.<\/jats:p>","DOI":"10.1063\/5.0120068","type":"journal-article","created":{"date-parts":[[2022,10,10]],"date-time":"2022-10-10T17:04:36Z","timestamp":1665421476000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":9,"title":["Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz molecules"],"prefix":"10.1063","volume":"157","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3414-4358","authenticated-orcid":false,"given":"Pijush","family":"Karak","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Calcutta 1 , 92\u00a0A. P. C. 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