Quantum Chemical Calculations Resolved Identification of Methylnitrocatechols in Atmospheric Aerosols

Frka, Sanja; Šala, Martin; Kroflič, Ana; Huš, Matej; Čusak, Alen; Grgić, Irena

doi:10.1021/acs.est.6b00823

Cited by 48 publications

(53 citation statements)

References 59 publications

(113 reference statements)

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“…Nitro-aromatic compounds have been observed at sites impacted by biomass burning before (Iinuma et al, 2010;Kitanovski et al, 2012Kitanovski et al, , 2014Mohr et al, 2013;Kahnt et al, 2013;Frka et al, 2016;Gaston et al, 2016) at concentration levels typically two orders of magnitude lower than that of levoglucosan (4-NC / LG ≈ 0.01-0.1, MNC / LG ≈ 0.01-0.08). Here, the 4-NC / LG and MNC / LG ratios vary from 0.25 to 0.5 and 0.06 to 0.15, respectively.…”

Section: Secondary Compoundsmentioning

confidence: 99%

Evolution of the chemical fingerprint of biomass burning organic aerosol during aging

et al. 2018

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Abstract. A thermal desorption aerosol gas chromatograph coupled to a high resolution -time of flight -aerosol mass spectrometer (TAG-AMS) was connected to an atmospheric chamber for the molecular characterization of the evolution of organic aerosol (OA) emitted by woodstove appliances for residential heating. Two log woodstoves (old and modern) and one pellet stove were operated under typical conditions. Emissions were aged during a time equivalent to 5 h of atmospheric aging. The five to seven samples were collected and analyzed with the TAG-AMS during each experiment. We detected and quantified over 70 compounds, including levoglucosan and nitrocatechols. We calculate the emission factor (EF) of these tracers in the primary emissions and highlight the influence of the combustion efficiency on these emissions. Smoldering combustion contributes to a higher EF and a more complex composition. We also demonstrate the effect of atmospheric aging on the chemical fingerprint. The tracers are sorted into three categories according to the evolution of their concentration: primary compounds, non-conventional primary compounds, and secondary compounds. For each, we provide a quantitative overview of their contribution to the OA mass at different times of the photooxidative process.

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Section: Secondary Compoundsmentioning

confidence: 99%

Evolution of the chemical fingerprint of biomass burning organic aerosol during aging

et al. 2018

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“…In contrast to the commonly applied LC-MS, which is known to often fail in the quantification of a group of compounds by use of a surrogate standard, the electrochemical signal can be fairly well quantified by the standard addition method with the use of a single surrogate molecule. 54 The represented analytical technique thus promises a better quantitative method for the determination of total nitroaromatics in real atmospheric samples (aerosol particles, fog and cloud water, or precipitation). The anticipated limit of detection is in the nanomolar range, which is sufficient and comparable to the LC-MS.…”

Section: Environmental Science and Technologymentioning

confidence: 99%

Electrochemistry as a Tool for Studies of Complex Reaction Mechanisms: The Case of the Atmospheric Aqueous-Phase Aging of Catechols

Vidović

Kroflič

Jovanovič

et al. 2019

Environ. Sci. Technol.

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The ultimate goal in the understanding of complex chemical processes is a complete description of the underlying reaction mechanism. In the present study and for this purpose, a novel experimental platform is introduced that builds upon electrochemistry capable of generating reactive intermediate species at the electrode surface. The atmospherically relevant nitration of catechols is taken as a case example. First, we confirm the recently proposed nitration mechanism, advancing the understanding of atmospheric brown carbon formation in the dark. We are able to selectively quantify aromatic isomers, which is beyond the limits of conventional electroanalysis. Second, we identify a new pathway of nitrocatechol hydroxylation, which proceeds simply by oxidation and the addition of water. This pathway can be environmentally significant in the dark aqueous-phase formation of secondary organic aerosols. Third, the developed methodology is capable of selectively detecting a wide range of nitroaromatics; a possible application in environmental monitoring is proposed.

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“…4-NC, MNCs, nitroguaiacols (NGs) and nitrosalicylic acids (NSAs) are predominantly formed by secondary oxidation of lignin thermal decomposition products (e.g. m-cresol, phenols, methoxyphenols, catechols, salicylic acid) in the gas and aqueous phases (Iinuma et al, 2010;Kelly et al, 2010;Kroflič et al, 2015;Frka et al, 2016;Teich et al, 2017;Finewax et al, 2018;Xie et al, 2017;Wang et al, 2019). Therefore, the yellow-coloured watersoluble 4-NC and MNCs have been proposed as suitable tracers for highly oxidized secondary BB aerosols (Iinuma et al, 2010;Kitanovski et al, 2012b;Kahnt et al, 2013;Caumo et al, 2016;Chow et al, 2016).…”

Section: Introductionmentioning

confidence: 99%

Composition and mass size distribution of nitrated and oxygenated aromatic compounds in ambient particulate matter from southern and central Europe – implications for the origin

et al. 2020

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Abstract. Nitro-monoaromatic hydrocarbons (NMAHs), such as nitrocatechols, nitrophenols and nitrosalicylic acids, are important constituents of atmospheric particulate matter (PM) water-soluble organic carbon (WSOC) and humic-like substances (HULIS). Nitrated and oxygenated derivatives of polycyclic aromatic hydrocarbons (NPAHs and OPAHs) are toxic and ubiquitous in the ambient air; due to their light absorption properties, together with NMAHs, they are part of aerosol brown carbon (BrC). We investigated the winter concentrations of these substance classes in size-resolved PM from two urban sites in central and southern Europe, i.e. Mainz (MZ), Germany, and Thessaloniki (TK), Greece. The total concentration of 11 NMAHs (∑11NMAH concentrations) measured in PM10 and total PM were 0.51–8.38 and 12.1–72.1 ng m−3 at the MZ and TK sites, respectively, whereas ∑7OPAHs were 47–1636 and 858–4306 pg m−3, and ∑8NPAHs were ≤90 and 76–578 pg m−3, respectively. NMAHs contributed 0.4 % and 1.8 % to the HULIS mass at MZ and TK, respectively. The mass size distributions of the individual substances generally peaked in the smallest or second smallest size fraction i.e. <0.49 or 0.49–0.95 µm. The mass median diameter (MMD) of NMAHs was 0.10 and 0.27 µm at MZ and TK, respectively, while the MMDs of NPAHs and OPAHs were both 0.06 µm at MZ and 0.12 and 0.10 µm at TK. Correlation analysis between NMAHs, NPAHs, and OPAHs from one side and WSOC, HULIS, sulfate, and potassium from the other suggested that fresh biomass burning (BB) and fossil fuel combustion emissions dominated at the TK site, while aged air masses were predominant at the MZ site.

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Quantum Chemical Calculations Resolved Identification of Methylnitrocatechols in Atmospheric Aerosols

Cited by 48 publications

References 59 publications

Evolution of the chemical fingerprint of biomass burning organic aerosol during aging

Evolution of the chemical fingerprint of biomass burning organic aerosol during aging

Electrochemistry as a Tool for Studies of Complex Reaction Mechanisms: The Case of the Atmospheric Aqueous-Phase Aging of Catechols

Composition and mass size distribution of nitrated and oxygenated aromatic compounds in ambient particulate matter from southern and central Europe – implications for the origin

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