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Permanent link (DOI): https://doi.org/10.7939/R37G98

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Vibrational absorption, vibrational circular dichroism and theoretical studies of methyl lactate molecules in solution phase and in argon matrices Open Access

Descriptions

Other title
Subject/Keyword
chirality
matrix isolation
vibrational absorption
vibrational circular dichroism
methyl lactate
Type of item
Thesis
Degree grantor
University of Alberta
Author or creator
Liu, Yang
Supervisor and department
Xu, Yunjie (Chemistry)
Examining committee member and department
Klassen, John (Chemistry)
Hegmann, Frank A. (Physics)
Xu, Yunjie (Chemistry)
Department
Department of Chemistry
Specialization

Date accepted
2012-05-31T08:49:46Z
Graduation date
2011-06
Degree
Master of Science
Degree level
Master's
Abstract
The infrared vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra of methyl lactate in carbon tetrachloride and methanol have been measured in the 1000-1800 cm-1 region. Noticeable changes due to the solute self-aggregation and solvent-solute intermolecular hydrogen-bonding in the reported spectra have been detected. A series of density functional theory (DFT/B3LYP/6-311++G**) and single point MP2/6-311++G** energy calculations have been performed to identify and to model the explicit hydrogen-bonded complex. Geometry search and optimization have been performed for the most stable conformers. The VA and VCD spectra of these complexes have been simulated and compared with the corresponding experimental spectra. A novel experimental apparatus has been set up in order to carry out Fourier transform infrared-VCD measurements in cold rare gas matrices. Some preliminary results obtained with this new setup and the challenges in these experiments are discussed.
Language
English
DOI
doi:10.7939/R37G98
Rights
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. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of these terms. 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.
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