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Phys."],"abstract":"<jats:p>\n                    Thermally activated delayed fluorescence (TADF) behaviours of 17 organic TADF emitters and two non-TADF chromophores bearing various donor and acceptor moieties were investigated, focusing on torsion angle, singlet\u2013triplet gap (\u0394\n                    <jats:italic>E<\/jats:italic>\n                    <jats:sub>ST<\/jats:sub>\n                    ), spin orbit coupling (SOC) and topological\n                    <jats:italic>\u03a6<\/jats:italic>\n                    <jats:sub>S<\/jats:sub>\n                    index.\n                  <\/jats:p>","DOI":"10.1039\/d2cp01323a","type":"journal-article","created":{"date-parts":[[2022,6,7]],"date-time":"2022-06-07T03:21:00Z","timestamp":1654572060000},"page":"16167-16182","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Computational descriptor analysis on excited state behaviours of a series of TADF and non-TADF compounds"],"prefix":"10.1039","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2881-3471","authenticated-orcid":false,"given":"Pelin","family":"Ulukan","sequence":"first","affiliation":[{"name":"Department of Chemistry, Bogazici University, Bebek, 34342, Istanbul, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0110-4691","authenticated-orcid":false,"given":"Ekin Esme","family":"Bas","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Bogazici University, Bebek, 34342, Istanbul, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rengin Busra","family":"Ozek","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Bogazici University, Bebek, 34342, Istanbul, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cansul","family":"Dal Kaynak","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Bogazici University, Bebek, 34342, Istanbul, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9464-1463","authenticated-orcid":false,"given":"Antonio","family":"Monari","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Lorraine and CNRS, LPCT UMR 7019, F-54000 Nancy, France"},{"name":"Universit\u00e9 de Paris and CNRS, Itodys, F-75006 Paris, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9430-4096","authenticated-orcid":false,"given":"Viktorya","family":"Aviyente","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Bogazici University, Bebek, 34342, Istanbul, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4396-8375","authenticated-orcid":false,"given":"Saron","family":"Catak","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Bogazici University, Bebek, 34342, Istanbul, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2022]]},"reference":[{"key":"D2CP01323A\/cit1\/1","doi-asserted-by":"crossref","first-page":"913","DOI":"10.1063\/1.98799","volume":"51","author":"Tang","year":"1987","journal-title":"Appl. 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Chem."},{"key":"D2CP01323A\/cit85\/1","doi-asserted-by":"crossref","first-page":"2027","DOI":"10.1021\/cr00031a013","volume":"94","author":"Tomasi","year":"1994","journal-title":"Chem. Rev."},{"key":"D2CP01323A\/cit87\/1","doi-asserted-by":"crossref","first-page":"3578","DOI":"10.1021\/ct200651r","volume":"7","author":"Peach","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D2CP01323A\/cit88\/1","doi-asserted-by":"crossref","first-page":"4535","DOI":"10.1063\/1.453761","volume":"88","author":"Dahl","year":"1988","journal-title":"J. Chem. Phys."},{"key":"D2CP01323A\/cit89\/1","first-page":"26","volume":"4","author":"Barbatti","year":"2014","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D2CP01323A\/cit90\/1","doi-asserted-by":"crossref","first-page":"3196","DOI":"10.1021\/acs.jctc.8b00153","volume":"14","author":"Al-Saadon","year":"2018","journal-title":"J. Chem. 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Chem."},{"key":"D2CP01323A\/cit96\/1","first-page":"391","volume":"99","author":"Fonseca Guerra","year":"1998","journal-title":"Theor. Chem. Acc."},{"key":"D2CP01323A\/cit97\/1","doi-asserted-by":"crossref","first-page":"1142","DOI":"10.1002\/jcc.10255","volume":"24","author":"Van Lenthe","year":"2003","journal-title":"J. Comput. Chem."},{"key":"D2CP01323A\/cit98\/1","doi-asserted-by":"crossref","first-page":"1034","DOI":"10.1002\/cptc.201900159","volume":"3","author":"Girardon","year":"2019","journal-title":"ChemPhotoChem"},{"key":"D2CP01323A\/cit99\/1","doi-asserted-by":"crossref","first-page":"5667","DOI":"10.1021\/acs.chemmater.6b01691","volume":"28","author":"Duan","year":"2016","journal-title":"Chem. Mater."},{"key":"D2CP01323A\/cit100\/1","doi-asserted-by":"crossref","first-page":"5739","DOI":"10.1002\/anie.201600113","volume":"55","author":"Data","year":"2016","journal-title":"Angew. Chem., Int. 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