Hydrogen Controls the Heavy Atom Roaming in Transient Negative Ion

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Hydrogen Controls the Heavy Atom Roaming in Transient Negative Ion

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Hydrogen Controls the Heavy Atom Roaming in Transient Negative Ion

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

1520-5126

Svazek periodika

147

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

13370-13376

Kód UT WoS článku

001466596700001

EID výsledku v databázi Scopus

2-s2.0-105003456053