Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F20%3A00536327" target="_blank" >RIV/61388955:_____/20:00536327 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0314111" target="_blank" >http://hdl.handle.net/11104/0314111</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.0c07283" target="_blank" >10.1021/acs.jpca.0c07283</a>
Alternative languages
Result language
angličtina
Original language name
Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
Original language description
We report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well-known to dissociate via attachment of electrons at subexcitation energies. Here we elucidate how the electron and proton transfer reactions induced by carboxylation influence stability of the furan ring. Overlap of the furan and carboxyl pi orbitals results in transformation of the nondissociative pi(2) resonance of the furan ring to a dissociative resonance. The interpretation of hydrogen transfer reactions is supported by experimental studies of 3-methyl-2-furoic and 5-methyl-2-furoic acids (C6H6O3) and density functional theory (DFT) calculations.
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
<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
2020
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 Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
124
Issue of the periodical within the volume
45
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
9427-9435
UT code for WoS article
000592731400009
EID of the result in the Scopus database
2-s2.0-85095793243