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The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin\u2013orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.<\/jats:p>","DOI":"10.1063\/5.0302078","type":"journal-article","created":{"date-parts":[[2025,12,18]],"date-time":"2025-12-18T12:57:38Z","timestamp":1766062658000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed\u2019s conditions and energy gap law"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6384-1817","authenticated-orcid":false,"given":"Sambit K.","family":"Das","sequence":"first","affiliation":[{"name":"Department of Physics, Stockholm University, AlbaNova University Center 1 , SE-106 91 Stockholm,","place":["Sweden"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8637-9984","authenticated-orcid":false,"given":"Douglas","family":"Garratt","sequence":"additional","affiliation":[{"name":"Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory 2 , 2575 Sand Hill Road, Menlo Park, California 94025,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0525-6465","authenticated-orcid":false,"given":"Kelly","family":"Gaffney","sequence":"additional","affiliation":[{"name":"Stanford PULSE Institute, SLAC National Accelerator Laboratory, Stanford University 3 , Menlo Park, California 94025,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7023-2486","authenticated-orcid":false,"given":"Michael","family":"Odelius","sequence":"additional","affiliation":[{"name":"Department of Physics, Stockholm University, AlbaNova University Center 1 , SE-106 91 Stockholm,","place":["Sweden"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2025,12,18]]},"reference":[{"key":"2025121807573466200_c1","doi-asserted-by":"publisher","first-page":"3470","DOI":"10.3390\/molecules25153470","article-title":"Synthesis of thiol derivatives of biological active compounds for nanotechnology application","volume":"25","year":"2020","journal-title":"Molecules"},{"key":"2025121807573466200_c2","doi-asserted-by":"publisher","first-page":"6032","DOI":"10.1039\/c3cs60055f","article-title":"Thiol-addition reactions and their applications in thiol recognition","volume":"42","year":"2013","journal-title":"Chem. 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