RT info:eu-repo/semantics/article
T1 Internal dynamics of cyclohexanol and the cyclohexanol–water adduct
A1 Juanes San José, Marcos
A1 Li, Weixing
A1 Spada, Lorenzo
A1 Evangelisti, Luca
A1 Lesarri Gómez, Alberto Eugenio
A1 Caminati, Walther
K1 Química Física
K1 2210 Química Física
AB Two conformers of cyclohexanol and the cyclohexanol–water adduct have been characterized in a jetexpansion using rotational spectroscopy. In the gas phase, cyclohexanol adopts an equatorial positionfor 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). Axial cyclohexanol was notdetected in the jet. The transitions of the gauche conformer are split into two component lines due tothe tunneling effect of the O–H internal rotation, which connects two equivalent gauche minima. Thetunneling splitting in the vibrational ground state has been determined to be DE0+0 = 52(2) GHz.From this splitting, the inversion barriers connecting the two equivalent gauche conformers have beendetermined using a flexible model to be B2 = 377 cm1. A single isomer is detected for the cyclohexanol– water dimer, in which the water molecule acts as a proton donor to the equatorial gauche ring. 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 DE0+0 = 32.7(4) GHz and the potential barrier in the complex increases to B2 = 494 cm1
PB Royal Society of Chemistry
SN 1463-9076
YR 2019
FD 2019
LK https://uvadoc.uva.es/handle/10324/74564
UL https://uvadoc.uva.es/handle/10324/74564
LA eng
NO Phys. Chem. Chem. Phys., 2019,21, 3676-3682
NO Producción Científica
DS UVaDOC
RD 27-jun-2025