The Singlet-Triplet Gap of Pyruvic Acid

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

The Singlet-Triplet Gap of Pyruvic Acid

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

The Singlet-Triplet Gap of Pyruvic Acid

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EH22_008%2F0004649" target="_blank" >EH22_008/0004649: Kvantové inženýrství a nanotechnologie</a><br>

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

41

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

36987-36991

Kód UT WoS článku

001585263200001

EID výsledku v databázi Scopus

2-s2.0-105018666404