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However, the dependence of overall TADF properties on <jats:italic>\u03b8<\/jats:italic><jats:sub>DA<\/jats:sub> has not been systematically investigated to this day. Taking new designed <jats:bold>CzBP<\/jats:bold>, <jats:bold>CzBP\u20101M<\/jats:bold> and <jats:bold>CzBP\u20102M<\/jats:bold> via introducing methyl as investigated models, it is found that (i) with increasing <jats:italic>\u03b8<\/jats:italic><jats:sub>DA<\/jats:sub>, the charge transfer component in S<jats:sub>1<\/jats:sub> is larger than that in T<jats:sub>1<\/jats:sub> in varying degrees, leading to non\u2010monotonic spin\u2010orbit couplings; (ii) the electron\u2010vibration couplings between S<jats:sub>1<\/jats:sub> and T<jats:sub>1<\/jats:sub> states become the largest when <jats:italic>\u03b8<\/jats:italic><jats:sub>DA<\/jats:sub> approaching 80\u00b0, facilitating phonon\u2010driven up\u2010conversion; (iii) the overall TADF rate reaches a peak at <jats:italic>\u03b8<\/jats:italic><jats:sub>DA<\/jats:sub>\u224880\u00b0. By this, the TADF on\/off switching is realized via methyl moiety for regulating <jats:italic>\u03b8<\/jats:italic><jats:sub>DA<\/jats:sub> from theoretical prediction to experimental confirmation. Importantly, the <jats:italic>\u03b8<\/jats:italic><jats:sub>DA<\/jats:sub> near 80\u00b0 would be a good descriptor for screening excellent D\u2010A type TADF emitters.<\/jats:p>","DOI":"10.1002\/anie.202213463","type":"journal-article","created":{"date-parts":[[2022,10,21]],"date-time":"2022-10-21T08:20:32Z","timestamp":1666340432000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":95,"title":["Optimal Dihedral Angle in Twisted Donor\u2013Acceptor Organic Emitters for Maximized Thermally Activated Delayed Fluorescence"],"prefix":"10.1002","volume":"61","author":[{"given":"Yuhao","family":"Shi","sequence":"first","affiliation":[{"name":"School of Chemical Sciences University of Chinese Academy of Sciences  Beijing 100049 P. R. 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