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However, the development of highly efficient TSCT-TADF materials remains a significant challenge. In this study, the photophysical properties of SAF27DCPP and SAF36DCPP molecules in both toluene and crystal phases were investigated using the quantum mechanics\/molecular mechanics (QM\/MM) method and the thermal vibration correlation function (TVCF) theory. In toluene, an increase in the kr and a decrease in the knr contribute to enhanced photoluminescence efficiency. Furthermore, conformational isomerization leads to significantly different emission efficiencies between the two molecules; the photoluminescence quantum yield (\u03a6F) of SAF36DCPP is almost twice that of SAF27DCPP, which is primarily driven by the ortho-linkage that increases the transition dipole moment and reduces the reorganization energy. Based on these computational results, we aim to elucidate the relationship between molecular isomerization effects and luminescence performance, thereby providing theoretical guidance for the design and development of highly efficient TSCT-TADF devices.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c04312","type":"journal-article","created":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T10:03:50Z","timestamp":1789466630000},"page":"7622-7634","source":"Crossref","is-referenced-by-count":0,"title":["Isomeric Effects\non the Regulation Mechanism for Luminescence\nProperties of D-A-D Stacked TSCT-TADF Molecules: A Theoretical\nPerspective"],"prefix":"10.1021","volume":"130","author":[{"given":"Zan","family":"Zhang","sequence":"first","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoxuan","family":"Fan","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"De Zheng","family":"Fang","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yiquan","family":"Wang","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2176-2621","authenticated-orcid":true,"given":"Jianzhong","family":"Fan","sequence":"additional","affiliation":[{"name":"Shandong Normal University , , ,","place":["Jinan, China, 250014"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9629-5995","authenticated-orcid":true,"given":"Kai","family":"Zhang","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5453-1574","authenticated-orcid":true,"given":"Jing","family":"Li","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,15]]},"reference":[{"key":"2026092408075799100_cit1","doi-asserted-by":"publisher","first-page":"14088","DOI":"10.1021\/acsami.6b02946","article-title":"Influence of the Guest on Aggregation of the Host by Exciton\u2013Polaron\nInteractions and Its Effects on the Stability of Phosphorescent Organic\nLight-Emitting Devices","volume":"8","author":"Zhang","year":"2016","journal-title":"ACS Appl. 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