2026-05-05T22:01:04Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/516692022-01-24T21:46:53Zcom_10324_1186com_10324_931com_10324_894col_10324_1404

Water binding to the atmospheric oxidation product methyl vinyl ketone Cabezas, Carlos Juanes San José, Marcos Saragi, Rizalina Tama Lesarri Gómez, Alberto Eugenio Peña Calvo, María Isabel Methyl vinyl ketone Metilvinilcetona Atmospheric oxidation Oxidación atmosférica 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) 2022-01-24T10:23:28Z 2022-01-24T10:23:28Z 2022 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 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 eng https://www.sciencedirect.com/science/article/pii/S1386142521014232?via%3Dihub Attribution-NonCommercial-NoDerivatives 4.0 Internacional info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ © 2022 The Authors application/pdf Elsevier https://uvadoc.uva.es/bitstream/10324/51669/4/Water-binding-to-atmospheric-oxidation.pdf.jpg Hispana TEXT http://creativecommons.org/licenses/by-nc-nd/4.0/ UVaDOC. Repositorio Documental de la Universidad de Valladolid https://uvadoc.uva.es/handle/10324/51669