2026-06-08T02:07:15Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/478182021-11-16T13:27:10Zcom_10324_28542com_10324_952com_10324_894col_10324_28543

Jin, Yan Saragi, Rizalina Tama Juanes San José, Marcos Feng, Gang Lesarri Gómez, Alberto Eugenio 2021-07-30T07:23:39Z 2021-07-30T07:23:39Z 2021 Physical Chemistry Chemical Physics, 2021, vol. 23, n. 18; p. 10799-10806 1463-9084 https://uvadoc.uva.es/handle/10324/47818 10.1039/D1CP00997D 10799 18 10806 Physical Chemistry Chemical Physics 23 1463-9084 Producción Científica The conformational landscape of the cyclohexanol⋯SO2 cluster was revealed in the gas phase using chirped-pulsed broadband rotational spectroscopy and quantum chemical calculations. Four isomers stabilized by a dominant S⋯O chalcogen bond and cooperative C–H⋯O[double bond, length as m-dash]S and O–H⋯O[double bond, length as m-dash]S secondary weak hydrogen bonds were observed, with a near-parallel orientation of the S[double bond, length as m-dash]O and O–H bonds. Isomers formed by equatorial-gauche cyclohexanol are more stable than the isomers containing axial cyclohexanol. The multiple conformations of cyclohexanol and the versatile binding properties of SO2, simultaneously operating as nucleophile and electrophile through its π-holes and non-bonding electrons lead to a complex conformational behavior when the cluster is formed. The long (2.64–2.85 Å) attractive S⋯O interaction between SO2 and cyclohexanol is mainly electrostatic and the contribution of charge transfer is obvious, with an NBO analysis suggesting that the strength of the S⋯O interaction is nearly two orders of magnitude larger than the hydrogen bonds. This study provides molecular insights into the structural and energetic characteristics that determine the formation of pre-nucleation clusters between SO2 and a volatile organic compound like cyclohexanol. Ministerio de Ciencia e Innovación - Fondo Europeo de Desarrollo Regional (grant PGC2018-098561-B-C22) China Scholarships Council (scholarship 201906050058) application/pdf eng Royal Society of Chemistry info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ © 2021 Royal Society of Chemistry Attribution-NonCommercial-NoDerivatives 4.0 Internacional Cyclohexanol Ciclohexanol Sulfur dioxide Dióxido de azufre Chalcogens Calcógenos Intermolecular forces Fuerzas intermoleculares Interaction topologies of the S⋯O chalcogen bond: the conformational equilibrium of the cyclohexanol⋯SO2 cluster info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion https://pubs.rsc.org/en/content/articlelanding/2021/CP/D1CP00997D#!divAbstract SI