Electron attachment to tetrazoles: The influence of molecular structure on ring opening reactivity

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00543564" target="_blank" >RIV/61388955:_____/21:00543564 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0320752" target="_blank" >http://hdl.handle.net/11104/0320752</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0052011" target="_blank" >10.1063/5.0052011</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electron attachment to tetrazoles: The influence of molecular structure on ring opening reactivity

Popis výsledku v původním jazyce

The electron-induced reactivity of 5-(4-chlorophenyl)-1H-tetrazole and 5-chloro-1-phenyl-1H-tetrazole was studied using a trochoidal electron monochromator quadrupole mass spectrometer experimental setup. 5-(4-chlorophenyl)-1H-tetrazole underwent dissociative electron attachment to form Cl−, [M-HCl]−, and [M-H]−. 5-chloro-1-phenyl-1H-tetrazole underwent associative electron attachment to form the parent anion and dissociative electron attachment to form Cl−, CN2Cl−, [M-N2-Cl]−, and [M-HCl]−. For each anion product, the ion yield was measured as a function of incident electron energy. Density functional theory calculations were performed to support the experimental results with estimates of the energetic thresholds for the different reaction pathways. While the tetrazole group is susceptible to electron-induced ring opening in both molecules, this process was only observed for 5-chloro-1-phenyl-1H-tetrazole, indicating that this process is influenced by the structure of the molecule.

Název v anglickém jazyce

Electron attachment to tetrazoles: The influence of molecular structure on ring opening reactivity

Popis výsledku anglicky

The electron-induced reactivity of 5-(4-chlorophenyl)-1H-tetrazole and 5-chloro-1-phenyl-1H-tetrazole was studied using a trochoidal electron monochromator quadrupole mass spectrometer experimental setup. 5-(4-chlorophenyl)-1H-tetrazole underwent dissociative electron attachment to form Cl−, [M-HCl]−, and [M-H]−. 5-chloro-1-phenyl-1H-tetrazole underwent associative electron attachment to form the parent anion and dissociative electron attachment to form Cl−, CN2Cl−, [M-N2-Cl]−, and [M-HCl]−. For each anion product, the ion yield was measured as a function of incident electron energy. Density functional theory calculations were performed to support the experimental results with estimates of the energetic thresholds for the different reaction pathways. While the tetrazole group is susceptible to electron-induced ring opening in both molecules, this process was only observed for 5-chloro-1-phenyl-1H-tetrazole, indicating that this process is influenced by the structure of the molecule.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA19-01159S" target="_blank" >GA19-01159S: Záchyt elektronů v radiační chemii</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

154

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

214303

Kód UT WoS článku

000684416600002

EID výsledku v databázi Scopus

2-s2.0-85107330649