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Title:FACILE FORMATION OF ACETIC SULFURIC ANHYDRIDE IN A SUPERSONIC JET: CHARACTERIZATION BY MICROWAVE SPECTROSCOPY AND COMPUTATIONAL CHEMISTRY
Author(s):Huff, Anna
Contributor(s):Leopold, Ken; Mackenzie, Becca; Smith, CJ
Subject(s):Atmospheric science
Abstract:Sulfur trioxide and acetic acid are shown to react under supersonic jet conditions to form acetic sulfuric anhydride, CH$_{3}$COOSO$_{2}$OH. Rotational spectra of the parent, $^{34}$S, methyl $^{13}$C, and fully deuterated isotopologues have been observed by chirped-pulse and conventional cavity microwave spectroscopy. A and E internal rotation states have been observed for each isotopologue studied and the methyl group internal rotation barriers have been determined (241.043(65) wn for the parent species). The reaction is analogous to that of our previous report on the reaction of sulfur trioxide and formic acid. DFT and CCSD calculations are also presented which indicate that the reaction proceeds via a $pi$$_{2}$ + $pi$$_{2}$ + $sigma$$_{2}$ cycloaddition reaction. These results support our previous conjecture that the reaction of SO$_{3}$ with carboxylic acids is both facile and general. Possible implications for atmospheric aerosol formation are discussed.
Issue Date:6/19/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96908
DOI:10.15278/isms.2017.MJ04
Date Available in IDEALS:2017-07-27


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