On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations

• Published in: Theoretical chemistry accounts Vol. 142; no. 11
• Main Authors: Della Libera, Andrea, Di Teodoro, Maristella, Pelucchi, Matteo, Cavallotti, Carlo
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.11.2023; Springer Nature B.V
• Subjects: Aldehydes; Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Decomposition; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Potential energy; Pressure dependence; Pyrolysis; Rate constants; Reaction kinetics; Temperature dependence; Theoretical and Computational Chemistry; Master equation; Pyrolysis; Transition state theory; Kinetic simulations; VRC-TST; Aldehydes; Propanal

The reactivity of aldehydes has been the subject of considerable interest in chemical kinetics, with propanal often chosen as the representative species. Despite its relevance, the reactivity of propanal is currently estimated from analogy and fitting of experimental data measured in limited tempera...