Wetting vs Droplet Aggregation: A Broadband Rotational Spectroscopic Study of 3-Methylcatechol⋅⋅⋅Water Clusters.
Hydration Clusters
Non-Covalent Interactions
Rotational Spectroscopy
Sequential Wetting
Tunneling Splitting
Journal
Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
Titre abrégé: Angew Chem Int Ed Engl
Pays: Germany
ID NLM: 0370543
Informations de publication
Date de publication:
26 Oct 2023
26 Oct 2023
Historique:
received:
24
07
2023
medline:
12
9
2023
pubmed:
12
9
2023
entrez:
12
9
2023
Statut:
ppublish
Résumé
Two competing solvation pathways of 3-methylcatechol (MC), an atmospherically relevant aromatic molecule, with up to five water molecules were explored in detail by using a combination of broadband rotational spectroscopy and computational chemistry. Theoretically, two different pathways of solvation emerge: the commonly observed droplet pathway which involves preferential binding among the water molecules while the solute serves as an anchor point for the formation of a water cluster, and an unexpected wetting pathway which involves interactions between the water molecules and the aromatic face of MC, i.e., a wetting of the π-surface. Conclusive identification of the MC hydrate structures, and therefore the wetting pathway, was facilitated by rotational spectra of the parent MC hydrates and several H
Identifiants
pubmed: 37697450
doi: 10.1002/anie.202310610
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202310610Subventions
Organisme : Natural Sciences and Engineering Research Council of Canada
Organisme : Canada Research Chairs
Organisme : Digital Research Alliance of Canada
Organisme : University of Alberta
Organisme : Basque Government
ID : IT1491-22
Organisme : Ministerio de Ciencia e Innovacion /Agencia Estatal de Investigación
ID : PID2020-117892RB-100
Organisme : University of the Basque Country
Informations de copyright
© 2023 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH.
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