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In this work, we employed time-dependent density functional theory to investigate the excited state properties of azabenzanthracene (1-AzBA). We designed a new structural motif, 12-Br-1-AzBA, and proposed strategies to enhance spin\u2013orbit coupling (SOC) for achieving efficient ISC. Our state-of-the-art theoretical analysis established that incorporating a bromine atom near the pyridinic nitrogen at the bay site strengthens the heavy-atom perturbation and promotes orbital angular momentum change. Consequently, a strong SOC of 108.39 cm\u20131 between the 1\u03c0\u03c0* and 3n\u03c0* states is realized, facilitating ultrafast ISC (1012 s\u20131) and effectively quenching the fluorescence, whereas 1-AzBA itself shows pronounced fluorescence. Among the possible bromine substitution sites in 1-AzBA, the 12-position uniquely delivers ultrafast ISC efficiency. We demonstrated that the combined effects of orbital angular momentum change, the heavy-atom effect, and favorable excited state energetics constitute an effective strategy for achieving efficient ISC in organic systems. Accordingly, 12-Br-1-AzBA emerges as a promising framework for designing metal-free \u03c0-conjugated organic materials for organic light-emitting devices.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c03293","type":"journal-article","created":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T10:02:11Z","timestamp":1786356131000},"page":"6583-6592","source":"Crossref","is-referenced-by-count":0,"title":["Engineering Intersystem Crossing in \u03c0-Conjugated\nMolecules through Heavy-Atom Effects: Computational Design Insights"],"prefix":"10.1021","volume":"130","author":[{"given":"Sonia","family":"Das","sequence":"first","affiliation":[{"name":"National Institute of Technology , , ,","place":["Tiruchirappalli, India, 620015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-3739-4793","authenticated-orcid":true,"given":"Pandiselvi","family":"Durairaj","sequence":"additional","affiliation":[{"name":"National Institute of Technology , , ,","place":["Tiruchirappalli, India, 620015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Durga","family":"Mukkonathil","sequence":"additional","affiliation":[{"name":"National Institute of Technology , , ,","place":["Tiruchirappalli, India, 620015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5478-4854","authenticated-orcid":true,"given":"Sunandan","family":"Sarkar","sequence":"additional","affiliation":[{"name":"National Institute of Technology , , ,","place":["Tiruchirappalli, India, 620015"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,10]]},"reference":[{"key":"2026082007215917700_cit1","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1021\/cr60240a004","article-title":"The triplet state and molecular electronic processes\nin organic molecules","volume":"66","author":"Lower","year":"1966","journal-title":"Chem. 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