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Title:MM-WAVE AND AB INITIO STUDIES OF THE CONFORMATIONAL LANDSCAPE OF METHOXYPHENOLS IDENTIFIED AS SOA PRECURSORS
Author(s):Jabri, Atef
Contributor(s):Cuisset, Arnaud; Bocquet, Robin; Mouret, Gaël; Hindle, Francis; Bray, Cédric; Fontanari, Daniele; Roucou, Anthony
Subject(s):Conformers and isomers
Abstract:Methoxyphenols are emitted in the atmosphere from biomass burning and recent works have shown the potential role of these oxygenated aromatic species in the formation of secondary organic aerosols \footnote{A. Lauraguais, C. Coeur-Tourneur, A. Cassez, K. Deboudt, M. Fourmentin, and M. Choel., Atmospheric reactivity of hydroxyl radicals with guaiacol (2-methoxyphenol), a biomass burning emitted compound: Secondary organic aerosol formation and gas-phase oxidation products. Atmos. Environ., 86:155-163, 2014}. In fact, these semi-volatile polar aromatic species are produced from the pyrolysis of wood lignin and mainly consist in Guaiacol (2-methoxyphneol), syringol (2,6-dimetoxyphenols) and their derivatives. In this work, we carried out a complete conformational landscape of the ortho-, meta- and para- isomers of methoxyphenol (known also as 2-methoxyphenol or guaiacol, 3-methoxyphenol and 4-methoxyphenol or Mequinol, respectively) using quantum chemical calculations with \textit{GAUSSIAN} program as well as room temperature millimeter wave spectrometer of the LPCA Laboratory in Dunkirk \footnote{G. Mouret, M. Guinet, A. Cuisset, L. Croize, S. Eliet, R. Bocquet, and F. Hindle. Versatile sub-thz spectrometer for trace gas analysis. IEEE Sens. J., 13(1):133-138, 2013}. The 70 - 330 GHz rotational spectrum is measured in this study for each isomer and analysis of their rotational signatures for all the stable conformers in ground and low-energy vibrationally excited states will be detailed and discussed. The main goal of the study is to understand the isomeric influence on the conformational landscape of the methoxy-aromatic compounds.
Issue Date:06/20/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100799
DOI:10.15278/isms.2018.WJ02
Other Identifier(s):WJ02
Date Available in IDEALS:2018-08-17
2018-12-12


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