Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 2011-09-01

How trifluoroacetone interacts with water.

Laura B Favero, Luca Evangelisti, Assimo Maris, Alicia Vega-Toribio, Alberto Lesarri, Walther Caminati

文献索引：J. Phys. Chem. A 115(34) , 9493-7, (2011)

全文：HTML全文

摘要

The rotational spectra of five isotopologues of the molecular adduct 1,1,1-trifluoroacetone-water have been assigned using pulsed-jet Fourier-transform microwave spectroscopy. All rotational transitions appear as doublets, due to the internal rotation of the methyl group. Analysis of the tunneling splittings allows one to determine accurately the height of the 3-fold barrier to internal rotation of the methyl group and its orientation, leading to V(3) = 3.29 kJ·mol(-1) and ∠(a,i) = 67.5°, respectively. The water molecule is linked to the keton molecule on the side of the methyl group through a O-H···O hydrogen bond and a C-H···O intermolecular contact, lying in the effective plane of symmetry of the complex.© 2011 American Chemical Society