ROTATIONAL SPECTRUM OF THE METHYL SALICYLATE-WATER COMPLEX: THE MISSING CONFORMER AND THE TUNNELING MOTIONS

Jﾊger, Wolfgang

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Description

Title

ROTATIONAL SPECTRUM OF THE METHYL SALICYLATE-WATER COMPLEX: THE MISSING CONFORMER AND THE TUNNELING MOTIONS

Author(s)

Jﾊger, Wolfgang

Contributor(s)

• Xu, Yunjie
• Thomas, Javix
• Ghosh, Supriya

Issue Date

23-Jun-15

Keyword(s)

Conformers, isomers, chirality, stereochemistry

Abstract

Methyl salicylate is a naturally occurring organic ester produced by wintergreen and other plants. It is also found in many over-the-counter remedies, such as muscle ache creams. The rotational spectrum of the methyl salicylate monomer was reported previously, where the most stable, dominant conformer was identified.footnote{ S. Melandri, B. M. Giuliano, A. Maris, L. B. Favero, P. Ottaviani, B. Velino, W. Caminati, J. Phys. Chem. A. 2007, 111, 9076.} The methyl salicylate-water complex was first studied using fluorescence-detected infrared spectroscopy; only one monohydrate conformer was found in that work.footnote{ A. Mitsuzuka, A. Fujii, T. Ebata, N. Mikami, J. Phys. Chem. A 1998, 102, 9779.} In the present study, we employed both broadband chirped and cavity based Fourier transform microwave spectroscopy to examine the competition between intra- and intermolecular hydrogen-bonding interactions and possible large amplitude motions associated with the methyl group and the water subunit. In contrast to the previous infrared study, two monohydrate conformers were identified, with carbonyl O or hydroxyl O as the hydrogen bond acceptors. Detailed analyses of the observed hyperfine structures will be presented, as well as our efforts to extend the study to larger methyl salicylate hydration clusters.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79330

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