Titre :

Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry

Auteur(s) :

Chrayteh, Mhamad [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Burevschi, Ecaterina [Auteur]
King‘s College London
Loru, Donatella [Auteur]
King‘s College London
Huet, Therese [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Dréan, Pascal [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Sanz, M. Eugenia [Auteur]
King‘s College London

Titre de la revue :

Physical Chemistry Chemical Physics

Pagination :

20686-20694

Éditeur :

Royal Society of Chemistry

Date de publication :

2021

ISSN :

1463-9076

Discipline(s) HAL :

Chimie/Chimie théorique et/ou physique

Résumé en anglais : [en]

The hydrates of the monoterpenoid fenchone (C10H16O)·(H2O)n (n = 1, 2, 3) were investigated by both computational chemistry and microwave spectroscopy. Two monohydrates, three dihydrates and for the first time three ...
Lire la suite >The hydrates of the monoterpenoid fenchone (C10H16O)·(H2O)n (n = 1, 2, 3) were investigated by both computational chemistry and microwave spectroscopy. Two monohydrates, three dihydrates and for the first time three trihydrates were identified through the observation of the parent and 18O isotopologues in the rotational spectrum from 2 to 20 GHz. For each hydrate, the sets of rotational constants enabled the determination of the substitution coordinates of the oxygen water atoms as well as an effective structure accounting for the arrangement of the water molecules around fenchone. The hydrates consist of water chains anchored to fenchone by a –C[double bond, length as m-dash]O⋯H–O hydrogen bond and further stabilized by numerous –H–O⋯H–C– secondary hydrogen bonds with the alkyl hydrogen atoms of fenchoneLire moins >

Langue :

Anglais

Vulgarisation :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL