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Title:Alkyl CH stretch vibrations as a probe of local environment and structure
Author(s):Sibert, Edwin
Contributor(s):Zwier, Timothy S.; Dean, Jacob C.; Kidwell, Nathanael; Tabor, Daniel P.
Subject(s):Vibrational structure/frequencies
Abstract:The CH stretch region is a good candidate as a probe of structure and local environment. The functional groups are ubiquitous and their vibration spectra exhibit a surprising sensitivity to molecular structure. In this talk we briefly review our theoretical model Hamiltonian [J. Chem. Phys. {bf 138} 064308 (2013)] for describing vibrational spectra associated with the CH stretch of CH$_2$ groups and then describe an extension of it to molecules containing methyl and methoxy groups. Results are compared to the infrared spectroscopy of four molecules studied under supersonic expansion cooling in gas phase conditions. The molecules include 1,1-diphenylethane, 1,1-diphenylpropane, 2-methoxyphenol (guaiacol), and 1,3-dimethoxy-2-hydroxybenzene (syringol). The curvilinear local-mode Hamiltonian predicts most of the major spectral features considered in this study and provides insights into mode mixing. We conclude by returning to CH$_2$ groups and explain both why the CH stretch spectrum of cyclohexane is substantially modified when it forms a complex with an alkali metal and what these spectra tell us about the structure of the complex.
Issue Date:25-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:Conference Paper / Presentation
Date Available in IDEALS:2016-01-05

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