{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T19:47:08Z","timestamp":1782935228826,"version":"3.54.5"},"reference-count":59,"publisher":"Royal Society of Chemistry (RSC)","issue":"25","license":[{"start":{"date-parts":[[2027,6,4]],"date-time":"2027-06-04T00:00:00Z","timestamp":1812067200000},"content-version":"am","delay-in-days":519,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research, India","doi-asserted-by":"publisher","award":["31\/006(0470)\/2020-EMR-I"],"award-info":[{"award-number":["31\/006(0470)\/2020-EMR-I"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    Rational design of cyanotriazine-based donor\u2013\u03c0\u2013acceptor emitters reveals the optimal role of the dihedral angle in balancing \u0394\n                    <jats:italic>E<\/jats:italic>\n                    <jats:sub>ST<\/jats:sub>\n                    and spin\u2013orbit coupling for efficient TADF.\n                  <\/jats:p>","DOI":"10.1039\/d6cp00515b","type":"journal-article","created":{"date-parts":[[2026,6,4]],"date-time":"2026-06-04T10:34:22Z","timestamp":1780569262000},"page":"15185-15195","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Optimizing triazine-based thermally activated delayed fluorescence molecules for enhanced organic light-emitting diode applications"],"prefix":"10.1039","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9811-2585","authenticated-orcid":false,"given":"Masiyappan","family":"Karuppusamy","sequence":"first","affiliation":[{"name":"Centre for High Computing, CSIR-Central Leather Research Institute (CSIR-CLRI), Sardar Patel Road, Adyar, Chennai \u2013 600 020, Tamil Nadu, India"},{"name":"Academy of Scientific and Innovative Research (AcSIR), Ghaziabad \u2013 201 002, Uttar Pradesh, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8542-2904","authenticated-orcid":false,"given":"Pandiyan","family":"Sivasakthi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Birla Institute of Technology and Science (BITS) Pilani, Hyderabad Campus, Hyderabad \u2013 500 078, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1926-7720","authenticated-orcid":false,"given":"Pralok Kumar","family":"Samanta","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Birla Institute of Technology and Science (BITS) Pilani, Hyderabad Campus, Hyderabad \u2013 500 078, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0185-5724","authenticated-orcid":false,"given":"Natarajan Arul","family":"Murugan","sequence":"additional","affiliation":[{"name":"Indraprastha Institute of Information Technology Delhi, Okhla Industrial Estate, New Delhi \u2013 110 020, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5314-2422","authenticated-orcid":false,"given":"Shanmugam","family":"Easwaramoorthi","sequence":"additional","affiliation":[{"name":"Academy of Scientific and Innovative Research (AcSIR), Ghaziabad \u2013 201 002, Uttar Pradesh, India"},{"name":"Inorganic and Physical Chemistry Laboratory, CSIR-Central Leather Research Institute (CSIR-CLRI), Sardar Patel Road, Adyar, Chennai \u2013 600 020, Tamil Nadu, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2463-545X","authenticated-orcid":false,"given":"Venkatesan","family":"Subramanian","sequence":"additional","affiliation":[{"name":"Centre for High Computing, CSIR-Central Leather Research Institute (CSIR-CLRI), Sardar Patel Road, Adyar, Chennai \u2013 600 020, Tamil Nadu, India"},{"name":"Academy of Scientific and Innovative Research (AcSIR), Ghaziabad \u2013 201 002, Uttar Pradesh, India"},{"name":"Department of Chemistry, Indian Institute of Technology \u2013 Madras, Chennai \u2013 600 036, Tamil Nadu, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP00515B\/cit1\/1","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/0009-2614(93)89100-V","volume":"210","author":"Brown","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00515B\/cit2\/1","doi-asserted-by":"crossref","first-page":"14422","DOI":"10.1103\/PhysRevB.60.14422","volume":"60","author":"Baldo","year":"1999","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D6CP00515B\/cit3\/1","doi-asserted-by":"crossref","first-page":"20140321","DOI":"10.1098\/rsta.2014.0321","volume":"373","author":"Kondakov","year":"2015","journal-title":"Philos. Trans. R. Soc., A"},{"key":"D6CP00515B\/cit4\/1","doi-asserted-by":"crossref","first-page":"4651","DOI":"10.1063\/1.1588733","volume":"82","author":"Sinha","year":"2003","journal-title":"Appl. Phys. Lett."},{"key":"D6CP00515B\/cit5\/1","doi-asserted-by":"crossref","first-page":"739","DOI":"10.1002\/adfm.201201750","volume":"23","author":"Chiang","year":"2013","journal-title":"Adv. Funct. Mater."},{"key":"D6CP00515B\/cit6\/1","doi-asserted-by":"crossref","first-page":"4802","DOI":"10.1002\/adma.200900983","volume":"21","author":"Endo","year":"2009","journal-title":"Adv. Mater."},{"key":"D6CP00515B\/cit7\/1","doi-asserted-by":"crossref","first-page":"1946","DOI":"10.1021\/acs.chemmater.6b05324","volume":"29","author":"Im","year":"2017","journal-title":"Chem. Mater."},{"key":"D6CP00515B\/cit8\/1","doi-asserted-by":"crossref","first-page":"1605444","DOI":"10.1002\/adma.201605444","volume":"29","author":"Wong","year":"2017","journal-title":"Adv. Mater."},{"key":"D6CP00515B\/cit9\/1","doi-asserted-by":"crossref","first-page":"915","DOI":"10.1039\/C6CS00368K","volume":"46","author":"Yang","year":"2017","journal-title":"Chem. Soc. Rev."},{"key":"D6CP00515B\/cit10\/1","doi-asserted-by":"crossref","first-page":"4842","DOI":"10.1039\/C8TC00991K","volume":"6","author":"dos Santos","year":"2018","journal-title":"J. Mater. Chem. C"},{"key":"D6CP00515B\/cit11\/1","doi-asserted-by":"crossref","first-page":"18070","DOI":"10.1021\/ja510144h","volume":"136","author":"Zhang","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP00515B\/cit12\/1","doi-asserted-by":"crossref","first-page":"12286","DOI":"10.1021\/acsami.1c00278","volume":"13","author":"Kim","year":"2021","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"D6CP00515B\/cit13\/1","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1021\/acs.jpca.0c08029","volume":"125","author":"Sanz-Rodrigo","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D6CP00515B\/cit14\/1","doi-asserted-by":"crossref","first-page":"11355","DOI":"10.1039\/C6TC04377A","volume":"4","author":"Godumala","year":"2016","journal-title":"J. Mater. Chem. C"},{"key":"D6CP00515B\/cit15\/1","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1021\/acs.jpca.0c08029","volume":"125","author":"Sanz-Rodrigo","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D6CP00515B\/cit16\/1","doi-asserted-by":"crossref","first-page":"14255","DOI":"10.1039\/c2cp41542a","volume":"14","author":"Liu","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP00515B\/cit17\/1","doi-asserted-by":"crossref","first-page":"083302","DOI":"10.1063\/1.3558906","volume":"98","author":"Endo","year":"2011","journal-title":"Appl. Phys. Lett."},{"key":"D6CP00515B\/cit18\/1","doi-asserted-by":"crossref","first-page":"12286","DOI":"10.1021\/acsami.1c00278","volume":"13","author":"Kim","year":"2021","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"D6CP00515B\/cit19\/1","doi-asserted-by":"crossref","first-page":"17739","DOI":"10.1021\/jacs.7b10257","volume":"139","author":"Shao","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP00515B\/cit20\/1","doi-asserted-by":"crossref","first-page":"1547","DOI":"10.1021\/acs.jpclett.8b00344","volume":"9","author":"Wu","year":"2018","journal-title":"J. Phys. Chem. Lett."},{"key":"D6CP00515B\/cit21\/1","doi-asserted-by":"crossref","first-page":"1027","DOI":"10.1039\/C6TC04653C","volume":"5","author":"Sun","year":"2017","journal-title":"J. Mater. Chem. C"},{"key":"D6CP00515B\/cit22\/1","doi-asserted-by":"crossref","first-page":"2274","DOI":"10.1039\/C5TC04057D","volume":"4","author":"Komatsu","year":"2016","journal-title":"J. Mater. Chem. C"},{"key":"D6CP00515B\/cit23\/1","doi-asserted-by":"crossref","first-page":"6976","DOI":"10.1002\/adma.201601675","volume":"28","author":"Lin","year":"2016","journal-title":"Adv. Mater."},{"key":"D6CP00515B\/cit24\/1","doi-asserted-by":"crossref","first-page":"326","DOI":"10.1038\/nphoton.2014.12","volume":"8","author":"Zhang","year":"2014","journal-title":"Nat. Photonics"},{"key":"D6CP00515B\/cit25\/1","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1038\/nature11687","volume":"492","author":"Uoyama","year":"2012","journal-title":"Nature"},{"key":"D6CP00515B\/cit26\/1","doi-asserted-by":"crossref","first-page":"5739","DOI":"10.1002\/anie.201600113","volume":"55","author":"Data","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6CP00515B\/cit27\/1","doi-asserted-by":"crossref","first-page":"1291","DOI":"10.1021\/jp511061t","volume":"119","author":"Shizu","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"D6CP00515B\/cit28\/1","doi-asserted-by":"crossref","first-page":"1605444","DOI":"10.1002\/adma.201605444","volume":"29","author":"Wong","year":"2017","journal-title":"Adv. Mater."},{"key":"D6CP00515B\/cit29\/1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D6CP00515B\/cit30\/1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D6CP00515B\/cit31\/1","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/0009-2614(89)87234-3","volume":"157","author":"Miehlich","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00515B\/cit32\/1","doi-asserted-by":"crossref","first-page":"2193","DOI":"10.1063\/1.455064","volume":"89","author":"Petersson","year":"1988","journal-title":"J. Chem. Phys."},{"key":"D6CP00515B\/cit33\/1","doi-asserted-by":"crossref","first-page":"114110","DOI":"10.1063\/1.3359469","volume":"132","author":"Scalmani","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D6CP00515B\/cit34\/1","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"D6CP00515B\/cit35\/1","first-page":"386","volume":"2","author":"Mennucci","year":"2012","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D6CP00515B\/cit36\/1","doi-asserted-by":"crossref","first-page":"4007","DOI":"10.1021\/ja039556n","volume":"126","author":"Dreuw","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP00515B\/cit37\/1","doi-asserted-by":"crossref","first-page":"4775","DOI":"10.1063\/1.1558471","volume":"118","author":"Martin","year":"2003","journal-title":"J. Chem. Phys."},{"key":"D6CP00515B\/cit38\/1","volume-title":"Gaussian 16","author":"Frisch","year":"2016","unstructured":"M. J.Frisch ,  G. W.Trucks ,  H. B.Schlegel ,  G. E.Scuseria ,  M. A.Robb ,  J. R.Cheeseman ,  G.Scalmani ,  V.Barone ,  G. A.Petersson ,  H.Nakatsuji ,  X.Li ,  M.Caricato ,  A. V.Marenich ,  J.Bloino ,  B. G.Janesko ,  R.Gomperts ,  B.Mennucci ,  H. P.Hratchian ,  J. V.Ortiz ,  A. F.Izmaylov ,  J. L.Sonnenberg ,  D.Williams-Young ,  F.Ding ,  F.Lipparini ,  F.Egidi ,  J.Goings ,  B.Peng ,  A.Petrone ,  T.Henderson ,  D.Ranasinghe ,  V. G.Zakrzewski ,  J.Gao ,  N.Rega ,  G.Zheng ,  W.Liang ,  M.Hada ,  M.Ehara ,  K.Toyota ,  R.Fukuda ,  J.Hasegawa ,  M.Ishida ,  T.Nakajima ,  Y.Honda ,  O.Kitao ,  H.Nakai ,  T.Vreven ,  K.Throssell ,  J. A.Montgomery Jr. ,  J. E.Peralta ,  F.Ogliaro ,  M. J.Bearpark ,  J. J.Heyd ,  E. N.Brothers ,  K. N.Kudin ,  V. N.Staroverov ,  T. A.Keith ,  R.Kobayashi ,  J.Normand ,  K.Raghavachari ,  A. P.Rendell ,  J. C.Burant ,  S. S.Iyengar ,  J.Tomasi ,  M.Cossi ,  J. M.Millam ,  M.Klene ,  C.Adamo ,  R.Cammi ,  J. W.Ochterski ,  R. L.Martin ,  K.Morokuma ,  O.Farkas ,  J. B.Foresman  and  D. J.Fox ,  Gaussian 16 ,  Gaussian, Inc .,  Wallingford CT ,  2016"},{"key":"D6CP00515B\/cit39\/1","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1016\/S0009-2614(99)01149-5","volume":"314","author":"Hirata","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00515B\/cit40\/1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"D6CP00515B\/cit41\/1","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1016\/j.saa.2018.05.032","volume":"202","author":"Zhang","year":"2018","journal-title":"Spectrochim. Acta, Part A"},{"key":"D6CP00515B\/cit42\/1","doi-asserted-by":"crossref","first-page":"10552","DOI":"10.1039\/D3NJ01955A","volume":"47","author":"Jacob","year":"2023","journal-title":"New J. Chem."},{"key":"D6CP00515B\/cit43\/1","doi-asserted-by":"crossref","first-page":"4743","DOI":"10.1021\/acs.jpca.2c08201","volume":"127","author":"Hall","year":"2023","journal-title":"J. Phys. Chem. A"},{"key":"D6CP00515B\/cit44\/1","doi-asserted-by":"crossref","first-page":"657","DOI":"10.3389\/fchem.2020.00657","volume":"8","author":"Rodella","year":"2020","journal-title":"Front. Chem."},{"key":"D6CP00515B\/cit45\/1","doi-asserted-by":"crossref","first-page":"459","DOI":"10.1021\/acs.jpca.4c06357","volume":"129","author":"Yu","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"D6CP00515B\/cit46\/1","doi-asserted-by":"crossref","first-page":"6612","DOI":"10.1021\/acs.jpcc.4c01167","volume":"128","author":"Li","year":"2024","journal-title":"J. Phys. Chem. C"},{"key":"D6CP00515B\/cit47\/1","first-page":"e1606","volume":"12","author":"Neese","year":"2022","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D6CP00515B\/cit48\/1","doi-asserted-by":"crossref","first-page":"4058","DOI":"10.1063\/1.1677816","volume":"56","author":"Lawetz","year":"2003","journal-title":"J. Chem. Phys."},{"key":"D6CP00515B\/cit49\/1","doi-asserted-by":"crossref","first-page":"1187","DOI":"10.1063\/1.1733823","volume":"38","author":"Robinson","year":"2004","journal-title":"J. Chem. Phys."},{"key":"D6CP00515B\/cit50\/1","doi-asserted-by":"crossref","first-page":"7380","DOI":"10.1021\/acsomega.2c00036","volume":"7","author":"Lv","year":"2022","journal-title":"ACS Omega"},{"key":"D6CP00515B\/cit51\/1","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1039\/D2QI02047E","volume":"10","author":"Rozhkov","year":"2023","journal-title":"Inorg. Chem. Front."},{"key":"D6CP00515B\/cit52\/1","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1103\/RevModPhys.65.599","volume":"65","author":"Marcus","year":"1993","journal-title":"Rev. Mod. Phys."},{"key":"D6CP00515B\/cit53\/1","doi-asserted-by":"crossref","first-page":"4042","DOI":"10.1021\/jacs.6b12124","volume":"139","author":"Samanta","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP00515B\/cit54\/1","doi-asserted-by":"crossref","first-page":"915","DOI":"10.1039\/C6CS00368K","volume":"46","author":"Yang","year":"2017","journal-title":"Chem. Soc. Rev."},{"key":"D6CP00515B\/cit55\/1","doi-asserted-by":"crossref","first-page":"2002204","DOI":"10.1002\/adom.202002204","volume":"9","author":"Xue","year":"2021","journal-title":"Adv. Opt. Mater."},{"key":"D6CP00515B\/cit56\/1","doi-asserted-by":"crossref","first-page":"6975","DOI":"10.1021\/acs.chemrev.7b00617","volume":"118","author":"Penfold","year":"2018","journal-title":"Chem. Rev."},{"key":"D6CP00515B\/cit57\/1","doi-asserted-by":"crossref","first-page":"13680","DOI":"10.1038\/ncomms13680","volume":"7","author":"Etherington","year":"2016","journal-title":"Nat. Commun."},{"key":"D6CP00515B\/cit58\/1","doi-asserted-by":"crossref","first-page":"1700989","DOI":"10.1002\/advs.201700989","volume":"5","author":"dos Santos","year":"2018","journal-title":"Adv. Sci."},{"key":"D6CP00515B\/cit59\/1","doi-asserted-by":"crossref","first-page":"2834","DOI":"10.1063\/1.1733610","volume":"38","author":"El-Sayed","year":"1963","journal-title":"J. Chem. Phys."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2026\/CP\/D6CP00515B","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T18:01:28Z","timestamp":1782928888000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=D6CP00515B"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":59,"journal-issue":{"issue":"25","published-print":{"date-parts":[[2026,7,1]]}},"URL":"https:\/\/doi.org\/10.1039\/d6cp00515b","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}