Alkyl CH stretch vibrations as a probe of local environment and structure

Sibert, Edwin

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https://hdl.handle.net/2142/79267 Copy

Description

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.

Issue Date

25-Jun-15

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79267

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