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Open AccessArticle

Mechanistic and Kinetic Investigations on the Ozonolysis of Biomass Burning Products: Guaiacol, Syringol and Creosol

1
College of Environment and Safety Engineering, Qingdao University of Science and Technology, Qingdao 266042, China
2
State Key Laboratory of Pulp and Paper Engineering, South China University of Technology, Guangzhou 510640, China
3
Environment Research Institute, Shandong University, Qingdao 266237, China
4
School of Life Sciences, Qufu Normal University, Qufu 273165, China
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(18), 4492; https://doi.org/10.3390/ijms20184492
Received: 11 August 2019 / Revised: 26 August 2019 / Accepted: 7 September 2019 / Published: 11 September 2019
(This article belongs to the Section Physical Chemistry and Chemical Physics)
The lignin pyrolysis products generated by biomass combustion make an essential contribution to the formation of secondary organic aerosols (SOAs). The ozone-initiated oxidation of guaiacol, syringol and creosol, major constituents of biomass burning, were investigated theoretically by using the density functional theory (DFT) method at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. Six primary addition reaction pathways and further decomposition routes with corresponding thermodynamic values were proposed. The Criegee intermediates can be excited by small molecules, such as NOx, H2O in the atmosphere, and would further proceed via self-decomposition or isomerization. The most predominant product for ozonation of guaiacol is the monomethyl muconate (P1). At 295 K and atmospheric pressure, the rate constant is 1.10 × 10−19 cm3 molecule−1 s−1, which is lies a factor of 4 smaller than the previous experimental study. The branching ratios of the six channels are calculated based on corresponding rate coefficient. The present work mainly provides a more comprehensive and detailed theoretical research on the ozonation of methoxyphenol, which aspires to offer novel insights and reference for future experimental and theoretical work and control techniques of SOAs caused by lignin pyrolysis products. View Full-Text
Keywords: biomass burning; guaiacol; syringol; creosol; reaction pathways; rate constant biomass burning; guaiacol; syringol; creosol; reaction pathways; rate constant
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MDPI and ACS Style

Chen, X.; Sun, Y.; Qi, Y.; Liu, L.; Xu, F.; Zhao, Y. Mechanistic and Kinetic Investigations on the Ozonolysis of Biomass Burning Products: Guaiacol, Syringol and Creosol. Int. J. Mol. Sci. 2019, 20, 4492.

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