2024-03-28T16:58:32Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/516692022-01-24T21:46:53Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
Cabezas, Carlos
Juanes San José, Marcos
Saragi, Rizalina Tama
Lesarri Gómez, Alberto Eugenio
Peña Calvo, María Isabel
2022-01-24T10:23:28Z
2022-01-24T10:23:28Z
2022
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, vol. 270, 120846
1386-1425
https://uvadoc.uva.es/handle/10324/51669
10.1016/j.saa.2021.120846
Producción Científica
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.
Ministerio de Ciencia, Innovación y Universidades (grants PID2020-117925GA-I00 and PGC2018-098561-B-C22)
application/pdf
eng
Elsevier
info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
© 2022 The Authors
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Methyl vinyl ketone
Metilvinilcetona
Atmospheric oxidation
Oxidación atmosférica
Water binding to the atmospheric oxidation product methyl vinyl ketone
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
https://www.sciencedirect.com/science/article/pii/S1386142521014232?via%3Dihub
SI