title: Methylsalicylate: a rotational spectroscopy study.
abstract: We report the free-jet rotational spectra of methylsalicylate, a molecule with a possible tautomeric and conformational equilibrium. In the ground electronic state, the molecule adopts a form stabilized by an intramolecular hydrogen bond between the phenolic hydrogen and the carbonylic oxygen, and this structure is characterized as the lowest-energy form by quantum chemical calculations. All rotational transitions are split because of the internal rotation of the methyl group, and the value of the barrier for this motion was determined to be V(3) = 5.38 kJ mol(-1).
authors.affiliation: Dipartimento di Chimica G. Ciamician dell'Università, Via Selmi 2, I-40126 Bologna, Italy. sonia.melandri@unibo.it
authors.forename: Sonia
authors.initials: S
authors.lastname: Melandri
authors.forename: Barbara Michela
authors.initials: BM
authors.lastname: Giuliano
authors.forename: Assimo
authors.initials: A
authors.lastname: Maris
authors.forename: Laura B
authors.initials: LB
authors.lastname: Favero
authors.forename: Paolo
authors.initials: P
authors.lastname: Ottaviani
authors.forename: Biagio
authors.initials: B
authors.lastname: Velino
authors.forename: Walther
authors.initials: W
authors.lastname: Caminati
mesh_terms: D015394:Molecular Structure; D011789:Quantum Theory; D012399:Rotation; D012459:Salicylates / Q000737:chemistry*; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: D012459:Salicylates; C033069:methyl salicylate