Hydrogen Controls the Heavy Atom Roaming in Transient Negative Ion

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dc.contributor.authorPataraprasitpon, Smith
dc.contributor.authorLuxford, Thomas F. M.
dc.contributor.authorCurík, Roman
dc.contributor.authorKočišek, Jaroslav
dc.contributor.authorPiekarski, Dariusz G.
dc.contributor.organizationInstitute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland
dc.contributor.organizationJ. Heyrovský Institute of Physical Chemistry v.v.i., The Czech Academy of Sciences, Prague, Czechia
dc.date.accessioned2025-08-14T11:00:45Z
dc.date.available2025-08-14T11:00:45Z
dc.date.issued2025-04-14
dc.description.abstractBromine and hydrogen play unusual roles as mobile atom and dissociation dynamics moderator, respectively, during roaming in the 3-bromo-4H-1,2,4-triazole anion. The present study of the reactivity of 3-bromo-1H-1,2,4-triazole and 3-bromo-4H-1,2,4-triazole with low-energy electrons reveals the effect of the hydrogen position on the reaction dynamics. We report energy-dependent ion yields for both molecules showing significant differences. Quantum chemical calculations reveal that heavy Br atom migration is energetically more favored than H atom migration in the case of the H atom adjacent to Br. This is enabled by the energetically favorable formation of a noncovalent complex of Br– around the triazole ring. Recently, such complexes have been reported for several other biologically relevant molecules. In the present work, we demonstrate that the position of hydrogen on the ring influences the character of the lowest resonant state and, consequently, the Br– roaming and dissociation dynamics, particularly the neutral release of hydrogen bromide.
dc.description.sponsorshipThis work was supported by MEYS, OP JAK project CZ.02.01.01/00/22_008/0004558 “AMULET”. D.G.P. thanks (a) support from the National Science Centre, Poland, Grant No. 2022/47/D/ST4/03286, (b) the generous allocation of computer time at ICM at UW Warsaw, and (c) the COST Action CA21126�Carbon molecular nanostructures in space (NanoSpace). T.F.M.L. acknowledges support from the Czech Science Foundation project 21-26601X (EXPRO).
dc.identifier.citationPataraprasitpon, S., Luxford, T. F., Čurík, R., Kocisek, J., & Piekarski, D. G. (2025). Hydrogen Controls the Heavy Atom Roaming in Transient Negative Ion. Journal of the American Chemical Society, 147(16), 13370-13376.
dc.identifier.doi10.1021/jacs.4c18446
dc.identifier.issn1520-5126
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/26045
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.ispartofseries147; 16
dc.relation.urihttps://doi.org/10.18150/OYYDKN
dc.rightsUznanie autorstwa 4.0 Międzynarodoween
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.sourceJournal of the American Chemical Society
dc.titleHydrogen Controls the Heavy Atom Roaming in Transient Negative Ionen
dc.typearticle
dc.type.versionpublishedVersion
person.identifier.orcidLuxford, Thomas F. M. [0000-0002-2063-3230]
person.identifier.orcidPiekarski, Dariusz G. [0000-0003-1220-1902]
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