Hydrogen Controls the Heavy Atom Roaming in Transient Negative Ion
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00619391" target="_blank" >RIV/61388955:_____/25:00619391 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0366125" target="_blank" >https://hdl.handle.net/11104/0366125</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jacs.4c18446" target="_blank" >10.1021/jacs.4c18446</a>
Alternative languages
Result language
angličtina
Original language name
Hydrogen Controls the Heavy Atom Roaming in Transient Negative Ion
Original language description
Bromine 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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of the American Chemical Society
ISSN
0002-7863
e-ISSN
1520-5126
Volume of the periodical
147
Issue of the periodical within the volume
16
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
13370-13376
UT code for WoS article
001466596700001
EID of the result in the Scopus database
2-s2.0-105003456053