{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T02:59:28Z","timestamp":1792033168583,"version":"4.4.0"},"reference-count":54,"publisher":"American Chemical Society (ACS)","issue":"37","license":[{"start":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T00:00:00Z","timestamp":1788393600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T00:00:00Z","timestamp":1788393600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T00:00:00Z","timestamp":1788393600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient?ficas y T?cnicas","doi-asserted-by":"publisher","award":["PIP 11220200103117CO"],"award-info":[{"award-number":["PIP 11220200103117CO"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003074","name":"Agencia Nacional de Promoci?n Cient?fica y Tecnol?gica","doi-asserted-by":"publisher","award":["PICT 2020-02804"],"award-info":[{"award-number":["PICT 2020-02804"]}],"id":[{"id":"10.13039\/501100003074","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010253","name":"Secretar?a de Ciencia y T?cnica, Universidad de Buenos Aires","doi-asserted-by":"publisher","award":["20020220100192BA"],"award-info":[{"award-number":["20020220100192BA"]}],"id":[{"id":"10.13039\/501100010253","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,17]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>While the photochemistry of aromatics with a labile hydrogen atom has been broadly characterized through molecular beam experiments and electronic structure simulations, much less is known regarding the photodissociation of species with more than one exchangeable hydrogen. Fundamental questions like the relative probabilities for the scission of the different X\u2013H bonds, the involved excited states and reaction mechanism, or even the possible photogeneration of diradicals and H2 as a byproduct, remain largely unexplored. On the basis of nonadiabatic molecular dynamics simulations at the TDDFT level, confronted and validated against CASSCF\/NEVPT2 calculations, this study addresses these questions for m-aminophenol, a diprotic heteroaromatic compound featuring hydroxyl and amino functions. We find unequal propensities for O\u2013H and N\u2013H dissociation, and the stabilization of the radical products. Data science tools allow us to identify the reaction coordinates leading to dissociation in each case, identifying two very different pathways that result in the observed trends.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c02112","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T19:57:57Z","timestamp":1788465477000},"page":"10673-10681","source":"Crossref","is-referenced-by-count":1,"title":["Hydrogen Detachment\nin Diprotic Aromatics: O\u2013H\nversus N\u2013H Photodissociation in\n                    <i>m<\/i>\n                    -Aminophenol"],"prefix":"10.1021","volume":"17","author":[{"given":"Facundo","family":"Tarasi","sequence":"first","affiliation":[{"name":"Universidad de Buenos Aires , , Ciudad Universitaria, Pab. II, ,","place":["Buenos Aires, Argentina, C1428EHA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6556-1904","authenticated-orcid":true,"given":"Gonzalo Di\u0301az","family":"Miro\u0301n","sequence":"additional","affiliation":[{"name":"The Abdus Salam International Centre for Theoretical Physics (ICTP) , , ,","place":["Trieste, Italy, 34151"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4462-5005","authenticated-orcid":true,"given":"Debarshi","family":"Banerjee","sequence":"additional","affiliation":[{"name":"The Abdus Salam International Centre for Theoretical Physics (ICTP) , , ,","place":["Trieste, Italy, 34151"]},{"name":"Scuola Internazionale Superiore di Studi Avanzati (SISSA) , Via Bonomea 265 , , ,","place":["Trieste, Italy, 34136"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0588-287X","authenticated-orcid":true,"given":"Damia\u0301n A.","family":"Scherlis","sequence":"additional","affiliation":[{"name":"Universidad de Buenos Aires , , Ciudad Universitaria, Pab. II, ,","place":["Buenos Aires, Argentina, C1428EHA"]},{"name":"The Abdus Salam International Centre for Theoretical Physics (ICTP) , , ,","place":["Trieste, Italy, 34151"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,3]]},"reference":[{"key":"2026091709083671100_cit1","doi-asserted-by":"publisher","first-page":"2459","DOI":"10.1063\/1.1781153","article-title":"H atom elimination from the \u03c0\u03c3* state in the photodissociation of phenol","volume":"121","author":"Tseng","year":"2004","journal-title":"J. Chem. 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D.; Rodriguez, A.; Hassanali, A.\n          Machine learning\nthe non-radiative decay modes in photochemical processes. 2026; https:\/\/arxiv.org\/abs\/2605.08381."},{"key":"2026091709083671100_cit54","doi-asserted-by":"publisher","first-page":"arXiv:2606.24283","DOI":"10.48550\/arXiv.2606.24283","article-title":"Investigating causality between principal\ncomponents in protein dynamics","author":"Banerjee","year":"2026","journal-title":"arXiv"}],"container-title":["The Journal of Physical\nChemistry Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpclett.6c02112","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article-pdf\/17\/37\/10673\/68276280\/acs.jpclett.6c02112.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article-pdf\/17\/37\/10673\/68276280\/acs.jpclett.6c02112.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T13:14:03Z","timestamp":1789650843000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article\/17\/37\/10673\/5412283\/Hydrogen-Detachment-in-Diprotic-Aromatics-O-H"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,3]]},"references-count":54,"journal-issue":{"issue":"37","published-online":{"date-parts":[[2026,9,3]]},"published-print":{"date-parts":[[2026,9,17]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpclett.6c02112","relation":{},"ISSN":["1948-7185"],"issn-type":[{"value":"1948-7185","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,3]]}}}