Microwave spectroscopic study of the atmospheric oxidation product m-Toluic acid and its monohydrate

Jäger, Wolfgang

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https://hdl.handle.net/2142/97117 Copy

Description

Title

Microwave spectroscopic study of the atmospheric oxidation product m-Toluic acid and its monohydrate

Author(s)

Jäger, Wolfgang

Contributor(s)

• Seifert, Nathan A.
• Schnitzler, Elijah G.
• Al-Jabiri, Mohamad

Issue Date

2017-06-22

Keyword(s)

Clusters/complexes

Abstract

textit{m}-Toluic acid is a photo-oxidation product of textit{m}-xylene, a chemical byproduct of the oil and gas industry, and is a common component of secondary atmospheric aerosol. Organic acids, such as textit{m}-toluic acid, are also thought to play an important role in the initial steps of aerosol formation, which involves formation of hydrogen bonded clusters with molecular species, such as water, ammonia, and sulfuric acid._x000d_ _x000d_ vspace{4mm}_x000d_ _x000d_ Somewhat surprisingly, the rotational spectrum of the textit{m}-toluic acid monomer has not been studied before. We have identified four stable conformers using ab initio calculations at the MP2/6-311++G(2df,2pd) level of theory. The two lowest energy conformers are rather close in energy and their rotational spectra were measured using a Balle-Flygare type microwave spectrometer. The structures and barriers to methyl internal rotation were determined._x000d_ _x000d_ vspace{4mm}_x000d_ _x000d_ We have identified four isomers of the monohydrate of textit{m}-toluic acid using ab initio calculations. Measurements of the microwave spectra of the two lowest energy isomers are underway with a newly constructed chirped pulse microwave Fourier transform spectrometer in the frequency range from 2 to 6 GHz. The spectra and analyses will be presented._x000d_

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/97117

DOI

https://doi.org/10.15278/isms.2017.RH05

Copyright and License Information

Copyright 2017 Wolfgang Jäger

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