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Mechanism of the Photochemical Isomerization and Oxidation of 2-Butenedial: A Theoretical Study

Articolo
Data di Pubblicazione:
2023
Abstract:
Under tropospheric conditions, 2-butenedial is photochemically removed to produce secondary organic aerosol. Upon solar irradiation in the lower troposphere, the main photochemical products are ketene-enol (a key intermediate product), furanones, and maleic anhydride. The oxidative reaction mechanism was studied using the multireference method CASSCF to explore the hypersurface of the two most accessible singlet excited states, and by DFT for the ground state. Photoisomerization of 2-butenedial in the first excited state directly produces ground state ketene-enol upon nonradiative relaxation. From this intermediate, furan-2-ol and successively 3H-furan-2-one and 5H-furan-2-one are formed. The cooperative effect of two water molecules is essential to catalyze the cyclization of ketene-enol to furan-2-ol, followed by hydrogen transfers to furanones. Two water molecules are also necessary to form maleic anhydride from furan-2-ol. For this last reaction, in which one extra oxygen must be acquired, we hypothesize a mechanism with singlet oxygen as the oxidant.
Tipologia CRIS:
03A-Articolo su Rivista
Keywords:
CASSCF; CCSD(T); DFT; 2-butenedial; tropospheric oxidation; reaction mechanism
Elenco autori:
Maranzana, Andrea; Tonachini, Glauco
Autori di Ateneo:
MARANZANA Andrea
Link alla scheda completa:
https://iris.unito.it/handle/2318/1914871
Link al Full Text:
https://iris.unito.it/retrieve/handle/2318/1914871/1159469/butenediale_molecules_2023.pdf
Pubblicato in:
MOLECULES
Journal
  • Dati Generali
  • Aree Di Ricerca

Dati Generali

URL

https://www.mdpi.com/1420-3049/28/13/4994

Aree Di Ricerca

Settori (8)


PE10_1 - Atmospheric chemistry, atmospheric composition, air pollution - (2022)

PE4_12 - Chemical reactions: mechanisms, dynamics, kinetics and catalytic reactions - (2022)

PE4_18 - Environment chemistry - (2022)

PE5_17 - Organic chemistry - (2022)

PIANETA TERRA, AMBIENTE, CLIMA, ENERGIA e SOSTENIBILITA' - Chimica e Ambiente

PIANETA TERRA, AMBIENTE, CLIMA, ENERGIA e SOSTENIBILITA' - Energia e Fonti Energetiche

SCIENZE MATEMATICHE, CHIMICHE, FISICHE - Chimica Organica e Industriale

SCIENZE MATEMATICHE, CHIMICHE, FISICHE - Materiali Avanzati
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