title: How trifluoroacetone interacts with water.
abstract: 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.
authors.affiliation: Istituto per lo Studio dei Materiali Nanostrutturati (ISMN, Sezione di Bologna), CNR, Via Gobetti 101, I-40129 Bologna, Italy.
authors.forename: Laura B
authors.initials: LB
authors.lastname: Favero
authors.forename: Luca
authors.initials: L
authors.lastname: Evangelisti
authors.forename: Assimo
authors.initials: A
authors.lastname: Maris
authors.forename: Alicia
authors.initials: A
authors.lastname: Vega-Toribio
authors.forename: Alberto
authors.initials: A
authors.lastname: Lesarri
authors.forename: Walther
authors.initials: W
authors.lastname: Caminati
mesh_terms: D000096:Acetone / Q000031:analogs & derivatives* / Q000032:analysis / Q000737:chemistry; D000959:Antihypertensive Agents / Q000032:analysis / Q000737:chemistry* / Q000494:pharmacology; D002627:Chemistry, Physical; D006801:Humans; D006860:Hydrogen Bonding; D006973:Hypertension / Q000188:drug therapy; D008958:Models, Molecular; D008968:Molecular Conformation; D012399:Rotation; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D000959:Antihypertensive Agents; D014867:Water; D000096:Acetone; C418987:fluoroacetone