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Microwave Spectroscopy Study of Methyl Salicylate and Water Clusters Open Access


Other title
Microwave Spectroscopy
Hydrogen Bonding
Methyl Salicylate
Type of item
Degree grantor
University of Alberta
Author or creator
Ghosh, Supriya
Supervisor and department
Jäger, Wolfgang (Department of Chemistry)
Examining committee member and department
Brown, Alex (Department of Chemistry)
Harynuk, James (Department of Chemistry)
Department of Chemistry

Date accepted
Graduation date
Master of Science
Degree level
Details about different types of hydrogen bonding, for example strong and weak, conventional and unconventional, will be discussed. Similarly the significance of H-bonding in different fields of science will also be discussed along with theoretical descriptions. A brief description about two spectrometers, namely a cavity-based and a chirped-pulse Fourier transform spectrometer are given. These spectrometers were used to measure the high resolution microwave spectra of the methyl salicylate monomer and its clusters with water produced in a supersonic jet expansion. The mechanism for the experimentally observed dual fluorescence of methyl salicylate (MS) is a long standing research topic. Two distinctively different H-bonded methyl salicylate-water conformers, one with carbonyl O and the other with hydroxy O serving as the hydrogen-bond acceptor, were detected using chirped pulse and cavity based Fourier transform microwave spectroscopy and found to be of comparable stability. This observation provides direct experimental evidence for the previously undetected hydroxy O-bonded conformer, supporting the recently proposed new mechanism for the dual fluorescence of MS in protic solvents. An interesting interplay between the methyl internal rotation and water tunneling motions was also investigated. The existence of an unconventional O∙∙∙H-C hydrogen-bond was verified using the atoms-in-molecules theory. Thorough searches for the elusive ketoA, a high energy conformer of MS, were conducted. My results support the recent theoretical reports that only one MS conformer exists in the ground state.
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
Citation for previous publication
Ghosh, S.; Thomas, J.; Huang, W.; Xu, Y.; Jäger, W. “Rotational Spectra of Two Hydrogen-Bonded Methyl Salicylate Monohydrates: Relative Stability and Tunneling Motions”, J. Phys. Chem. Lett. 6, 3126 (2015).

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