The Singlet-Triplet Gap of Pyruvic Acid
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00640171" target="_blank" >RIV/61388955:_____/25:00640171 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0370597" target="_blank" >https://hdl.handle.net/11104/0370597</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jacs.5c13075" target="_blank" >10.1021/jacs.5c13075</a>
Alternative languages
Result language
angličtina
Original language name
The Singlet-Triplet Gap of Pyruvic Acid
Original language description
Understanding the gas-phase photochemistry of pyruvic acid is crucial to assessing its role and evolution in the atmosphere and relies on knowledge of the relative energy gaps between the atmospherically relevant excited electronic states of the molecule. However, accurate determination of these gaps, particularly between the lowest excited singlet and triplet states, has remained elusive due to the challenge of directly interrogating triplet states of the isolated molecule. In this work, we combine anion photoelectron spectroscopy and computational photochemistry to determine that the adiabatic S1-T1 energy gap of pyruvic acid is 0.29 +/- 0.04 eV. This study provides a reference value for the singlet-triplet energy gap of pyruvic acid and validates an approach that combines theory and experiment to determine energy gaps for volatile organic compounds of atmospheric interest.
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/EH22_008%2F0004649" target="_blank" >EH22_008/0004649: Quantum Engineering and Nanotechnology</a><br>
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
41
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
36987-36991
UT code for WoS article
001585263200001
EID of the result in the Scopus database
2-s2.0-105018666404