RT info:eu-repo/semantics/article
T1 Water binding to the atmospheric oxidation product methyl vinyl ketone
A1 Cabezas, Carlos
A1 Juanes San José, Marcos
A1 Saragi, Rizalina Tama
A1 Lesarri Gómez, Alberto Eugenio
A1 Peña Calvo, María Isabel
K1 Methyl vinyl ketone
K1 Metilvinilcetona
K1 Atmospheric oxidation
K1 Oxidación atmosférica
AB Methyl vinyl ketone is one of the major oxidation products of isoprene, and therefore, an important precursor of secondary organic aerosol. Understanding its interactions with water is relevant to gain insight into aerosol formation and improve the predictive power of atmospheric chemistry models. The molecular complex formed between methyl vinyl ketone and water has been generated in a supersonic jet and characterized using high-resolution microwave spectroscopy in combination with quantum chemistry calculations. In this study, we show that methyl vinyl ketone interacts with water forming four 1:1 isomers connected by O − H···O and C − H···O hydrogen bond interactions. Water has been found to preferentially bind to the antiperiplanar conformation of methyl vinyl ketone. Evidence of a large amplitude motion arising from the methyl internal rotation has been found in the rotational spectra of the dimer. The threefold methyl internal rotation barrier heights have been further determined and discussed for all the species.
PB Elsevier
SN 1386-1425
YR 2022
FD 2022
LK https://uvadoc.uva.es/handle/10324/51669
UL https://uvadoc.uva.es/handle/10324/51669
LA eng
NO Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, vol. 270, 120846
NO Producción Científica
DS UVaDOC
RD 28-dic-2024