MM-wave and ab initio studies of the conformational landscape of methoxyphenols identified as SOA precursors

Jabri, Atef

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https://hdl.handle.net/2142/100799 Copy

Description

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

Issue Date

2018-06-20

Keyword(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 a . 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 GAUSSIAN program as well as room temperature millimeter wave spectrometer of the LPCA Laboratory in Dunkirk b . 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 methoxyaromatic compounds.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100799

DOI

10.15278/isms.2018.WJ02

Copyright and License Information

Copyright 2018 Atef Jabri

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