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Title:Infrared Laser Spectroscopy Of The Helium-solvated Allyl And Allyl Peroxy Radicals
Author(s):Moradi, Chris
Contributor(s):Douberly, Gary E.; Acrey, Brad; Leavitt, Christopher
Subject(s):Radicals
Abstract:Infrared spectra in the C-H stretch region are reported for the allyl (CH$_{2}$CHCH$_{2}$) and allyl peroxy (CH$_{2}$=CH-CH$_{2}$OO) radicals solvated in superfluid helium nanodroplets. Nine bands in the spectrum of the allyl radical have resolved rotational substructure. We have assigned three of these to the \nub{1} (\textit{a}$_{1}$), \nub{3} (\textit{a}$_{1}$), and \nub{13} (\textit{b}$_{2}$) C-H stretch bands and four others to the \nub{14}/(\nub{15}+2\nub{11}) (\textit{b}$_{2}$) and \nub{2}/(\nub{4}+2\nub{11}) (\textit{a}$_{1}$) Fermi dyads, and an unassigned resonant polyad is observed in the vicinity of the \nub{1} band. Experimental coupling constants associated with Fermi dyads are consistent with quartic force constants obtained from density functional theory computations. The peroxy radical was formed within the He droplet via the reaction between allyl and O$_{2}$ following the sequential pick-up of the reactants. Five stable conformers are predicted for the allyl peroxy radical, and a computed two-dimensional potential surface for rotation about the CC-OO and CC-CO bonds reveals multiple isomerization barriers greater than 300 \wn. Nevertheless, the C-H stretch infrared spectrum is consistent with the presence of a single conformation following the allyl + O$_{2}$ reaction within helium droplets.
Issue Date:2014-06-16
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Moradi, C.; Douberly, G.; Acrey, B.; Leavitt, C. INFRARED LASER SPECTROSCOPY OF THE HELIUM-SOLVATED ALLYL AND ALLYL PEROXY RADICALS. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.MI03
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/51144
DOI:10.15278/isms.2014.MI03
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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