Electron attachment to tetrazoles: The influence of molecular structure on ring opening reactivity
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Electron attachment to tetrazoles: The influence of molecular structure on ring opening reactivity
Original language description
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.
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
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA19-01159S" target="_blank" >GA19-01159S: Electron Attachment in Radiation Chemistry</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
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 Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
154
Issue of the periodical within the volume
21
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
214303
UT code for WoS article
000684416600002
EID of the result in the Scopus database
2-s2.0-85107330649