Methylsalicylate: a rotational spectroscopy study.
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).
Melandri
Sonia
S
Dipartimento di Chimica G. Ciamician dell'Università, Via Selmi 2, I-40126 Bologna, Italy. sonia.melandri@unibo.it
Giuliano
Barbara Michela
BM
Maris
Assimo
A
Favero
Laura B
LB
Ottaviani
Paolo
P
Velino
Biagio
B
Caminati
Walther
W
D015394:Molecular Structure; D011789:Quantum Theory; D012399:Rotation; D012459:Salicylates / Q000737:chemistry*; D013057:Spectrum Analysis; D013816:Thermodynamics
D012459:Salicylates; C033069:methyl salicylate