University of Illinois Urbana-Champaign

Infrared spectrum of the cyclobutyl radical in He droplets

Brown, Alaina R.

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https://hdl.handle.net/2142/97156

Description

Title
Infrared spectrum of the cyclobutyl radical in He droplets
Author(s)
Brown, Alaina R.
Contributor(s)
  • Douberly, Gary E.
  • Franke, Peter R.
Issue Date
2017-06-22
Keyword(s)
Radicals
Date of Ingest
  • 2017-07-27T20:15:53Z
  • 2018-01-29T23:06:14Z
Abstract
Gas phase cyclobutyl radical (C$_{4}$H$_{7}$) is produced via pyrolysis of cyclobutyl methyl nitrite (C$_{4}$H$_{7}$(CH$_{2}$)ONO). The nascent radicals are promptly solvated in liquid He droplets, allowing for the acquisition of the infrared spectrum in the CH stretching region. Anharmonic frequencies are predicted by VPT2+K simulations based upon a CCSD(T)/ANO0 force field. Several resonance polyads emerge in the 2800-3000 wn region as a result of anharmonic coupling between the CH stretching fundamentals and CH$_{2}$ bend overtones and combinations. Evidence of rotational fine structure is observed for two bands. The vibrationally averaged cyclobutyl radical geometry and the chem{C_4H_7} potential energy surface will be discussed. In agreement with the findings by Schultz$^{1}$ and coworkers, 1,3-butadiene is formed from cyclobutyl ring opening and H atom loss, given a sufficiently high pyrolysis temperature. However, signatures of 1-methylallyl and allylcarbinyl radicals, proposed$^{1}$ as intermediates along the above mentioned reaction path, are yet to be seen._x000d_ _x000d_ _x000d_ _x000d_ _x000d_ _x000d_ 1. Schultz, J.C., Houle, F.A., Beauchamp, J.L. J. Am. Chem. Soc. 1984, 106, 7336-7347.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/97156
DOI
https://doi.org/10.15278/isms.2017.RJ01
Copyright and License Information
Copyright 2017 Alaina R. Brown

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Abstracts & Presentations - 2017 International Symposium on Molecular Spectroscopy PRIMARY