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

TY - JOUR

T1 - Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry

AU - Chrayteh, Mhamad

AU - Burevschi, Ecaterina

AU - Loru, Donatella

AU - Huet, Therese R.

AU - Drean, Pascal

AU - Sanz, M. Eugenia

N1 - Funding Information: The present work was funded by the French ANR Labex CaPPA (through the PIA under contract ANR-11-LABX-0005-01), the Regional Council Hauts de France, the European Funds for Regional Economic Development (FEDER), and the French Minist?re de l'Enseignement Sup?rieur et de la Recherche. It is a contribution to the CPER research Project CLIMIBIO. It was also funded by the UE FP7 (Marie Curie grant PCIG12-GA-2012-334525), EPSRC (EP/N509498/1) and King's College London. Funding Information: The present work was funded by the French ANR Labex CaPPA (through the PIA under contract ANR-11-LABX-0005-01), the Regional Council Hauts de France, the European Funds for Regional Economic Development (FEDER), and the French Ministère de l’Enseignement Supérieur et de la Recherche. It is a contribution to the CPER research Project CLIMIBIO. It was also funded by the UE FP7 (Marie Curie grant PCIG12-GA-2012-334525), EPSRC (EP/N509498/1) and King’s College London. Publisher Copyright: © the Owner Societies 2021. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/9/28

Y1 - 2021/9/28

N2 - The hydrates of the monoterpenoid fenchone (C 10H 16O)·(H 2O) 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 -CO⋯H-O hydrogen bond and further stabilized by numerous -H-O⋯H-C- secondary hydrogen bonds with the alkyl hydrogen atoms of fenchone.

AB - The hydrates of the monoterpenoid fenchone (C 10H 16O)·(H 2O) 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 -CO⋯H-O hydrogen bond and further stabilized by numerous -H-O⋯H-C- secondary hydrogen bonds with the alkyl hydrogen atoms of fenchone.

UR - http://www.scopus.com/inward/record.url?scp=85116058251&partnerID=8YFLogxK

U2 - 10.1039/d1cp02995a

DO - 10.1039/d1cp02995a

M3 - Article

SN - 1463-9076

VL - 23

SP - 20686

EP - 20694

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 36

ER -