Water binding to the atmospheric oxidation product methyl vinyl ketone

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 center dot center dot center dot O and C - H center dot center dot center dot 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. (C) 2022 The Authors. Published by Elsevier B.V.

Automated summary

In this study, the interaction between methyl vinyl ketone and water was investigated using high-resolution microwave spectroscopy combined with quantum chemistry calculations. The results showed the formation of four isomers connected by O-H···O and C-H···O hydrogen bonds, with water preferentially binding to the antiperiplanar conformation of methyl vinyl ketone. Evidence of a large amplitude motion arising from the methyl internal rotation was observed in the rotational spectra.