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Infrared spectroscopy of secondary organic aerosol precursors and investigation of the hygroscopicity of SOA formed from the OH reaction with guaiacol and syringol

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Abstract

Attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) synchrotron analyses supplemented by density functional theory (DFT) anharmonic calculations have been undertaken to study the fundamental vibrational signatures of guaiacol and syringol, two methoxyphenol compounds found at the highest concentrations in fresh wood smoke and precursors of secondary organic aerosols (SOA) affecting the radiative balance and chemistry of the atmosphere. Nitroderivatives of these two compounds have also been studied experimentally for nitroguaiacol and theoretically for nitrosyringol. All the active fundamental vibrational bands have been assigned and compared to available gas phase measurements, providing a vibrational database of the main precursors for the analysis of SOA produced by atmospheric oxidation of methoxyphenols. In addition, the SOA formed in an atmospheric simulation chamber from the OH reaction with guaiacol and syringol were analyzed using the ATR-FTIR synchrotron spectroscopy and their hygroscopic properties were also investigated. The vibrational study confirms that nitroguaiacol and nitrosyringol are the main oxidation products of methoxyphenols by OH and are key intermediates in SOA production. The hydration experiments highlight the hydrophilic and hydrophobic characters of nitrosyringol and nitroguaiacol, respectively.

© 2017 Optical Society of America

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Supplementary Material (2)

NameDescription
Data File 1: CSV (7 KB)      Computed harmonic and anharmonic frequencies (cm-1 units) and intensities (km/mol units) of 4-NS (Table S1) and 3-NS (Table S2) at the B3LYP/6-311++G(2d,p) level of theory. Modes description were obtained with the Gaussview software.
Data File 2: CSV (12 KB)      Summary of the assignment of the vibrational fundamental modes of 2-MP (Table S3), 2,6-DMP (Table S4), 4-NG (Table S5), and 5-NG (Table S6).

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