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Internal Dynamics of Cyclohexanol and the Cyclohexanol-Water Adduct

Abstract

Two conformers of cyclohexanol and the cyclohexanol-water adduct have been characterized in a jet expansion using rotational spectroscopy. Cyclohexanol adopts in the gas phase an equatorial position for the hydroxyl group, with the two conformers differing in the orientation of the hydroxylic hydrogen, either gauche or trans with respect to the aliphatic hydrogen at C(1). The transitions of the gauche conformer are split into two component lines due to the tunneling effect of the O-H internal rotation, which connects two equivalent gauche minima. The tunneling splitting in the vibrational ground state has been determined to be ΔE0+0-=52(2) GHz. From this splitting the inversion barriers connecting the two equivalent gauche conformer has been determined using a flexible model to be B2= 376.6 cm-1. A single isomer is detected for the cyclohexanol-water dimer, in which the water molecule acts as proton donor to the ring oxygen. The presence of torsional tunneling in the adduct suggests a concerted large-amplitude-motion in which the internal rotation in the ring is accompanied by a torsion of the water molecule, to produce an equivalent enantiomer. The torsional tunneling in the adduct is reduced to ΔE0+0- =32.7(4) GHz.

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Publication details

The article was received on 14 Jul 2018, accepted on 07 Nov 2018 and first published on 07 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP04455D
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Internal Dynamics of Cyclohexanol and the Cyclohexanol-Water Adduct

    M. Juanes, W. Li, L. Spada, L. Evangelisti, A. Lesarri and W. Caminati, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04455D

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