Theoretical investigation on atmospheric oxidation of fluorene initiated by OH radical

Ding, Zhezheng; Yi, Yayi; Zhang, Qingzhu; Zhuang, Tao

doi:10.1016/j.scitotenv.2019.02.400

Cited by 36 publications

(12 citation statements)

References 51 publications

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“…The estimated atmospheric lifetime of 9-OFLN is slightly shorter than of DBF, but longer than of all targeted 4-ring OPAHs (USEPA, 2019 ). Ding et al ( 2019 ) even calculated an atmospheric lifetime of 9.7 days for 9-OFLN. DBF is found in coal tar as well as coal and wood tar creosotes.…”

Section: Resultsmentioning

confidence: 99%

Nitro- and oxy-PAHs in grassland soils from decade-long sampling in central Europe

Wietzoreck

Bandowe

Hofman

et al. 2021

Environ Geochem Health

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Long-term exposure to polycyclic aromatic hydrocarbons (PAHs) and their nitrated (NPAHs) and oxygenated (OPAHs) derivatives can cause adverse health effects due to their carcinogenicity, mutagenicity and oxidative potential. The distribution of PAH derivatives in the terrestrial environment has hardly been studied, although several PAH derivatives are ubiquitous in air and long-lived in soil and water. We report the multi-annual variations in the concentrations of NPAHs, OPAHs and PAHs in soils sampled at a semi-urban (Mokrá, Czech Republic) and a regional background site (Košetice, Czech Republic) in central Europe. The concentrations of the Σ18NPAHs and the Σ11+2OPAHs and O-heterocycles were 0.31 ± 0.23 ng g−1 and 4.03 ± 3.03 ng g−1, respectively, in Košetice, while slightly higher concentrations of 0.54 ± 0.45 ng g−1 and 5.91 ± 0.45 ng g−1, respectively, were found in soil from Mokrá. Among the 5 NPAHs found in the soils, 1-nitropyrene and less so 6-nitrobenzo(a)pyrene were most abundant. The OPAHs were more evenly distributed. The ratios of the PAH derivatives to their parent PAHs in Košetice indicate that they were long-range transported to the background site. Our results show that several NPAHs and OPAHs are abundant in soil and that gas-particle partitioning is a major factor influencing the concentration of several semi-volatile NPAHs and OPAHs in the soils. Complete understanding of the long-term variations of NPAH and OPAH concentrations in soil is limited by the lack of kinetic data describing their formation and degradation.

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Section: Resultsmentioning

confidence: 99%

Nitro- and oxy-PAHs in grassland soils from decade-long sampling in central Europe

Wietzoreck

Bandowe

Hofman

et al. 2021

Environ Geochem Health

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“…This may be originated from the different reaction activities and positions of OH attack from benzene ring and hetero cyclopentadiene ring. It can be seen from Table S4 that the lifetime of carbazole with OH is similar to that of dibenzothiophene with OH [27], and longer than those of dibenzofuran/fluorene with OH radical [24,26]. The N/S substitution of NSO-HETs can decrease their reactivity of the reaction with OH radical and increase the lifetime than that from the O/C substitution.…”

Section: Rate Constant Calculationsmentioning

confidence: 92%

Theoretical Perspectives on the Gas-phase Oxidation Mechanism and Kinetics of Carbazole Initiated by OH Radical in the Atmosphere

Teng¹,

Wang²,

Hadizadeh³

et al. 2022

Preprint

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Carbazole is one of the typical heterocyclic aromatic compounds (NSO-HETs) observed in pol-luted urban atmosphere, which has become a serious environmental concern. The most im-portant atmospheric loss process of carbazole is the reaction with OH radical. The present work investigated the mechanism of OH-initiated atmospheric oxidation degradation of carbazole by using density functional theory (DFT) calculations at the M06-2X/6-311++G(3df,2p)//M06-2X/6-311+G(d,p) level. The rate constants were determined by the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The lifetime of carbazole determined by OH was compared with other typical NSO-HETs. The theoretical results show that the degradation of carbazole initiated by OH radical includes four types of reactions: OH additions to “bend” C atoms, OH additions to “benzene ring” C atoms, H abstractions from C-H bonds and the H ab-straction from N-H bond. The OH addition to C1 atom and the H abstraction from N-H bond are energetically favorable. The main oxidation products are hydroxycarbazole, dialdehyde, carba-zolequinone, carbazole-ol, hydroxy-carbazole-one and hydroperoxyl-carbazole-one. The calcu-lated overall rate constant of carbazole oxidation by OH radical is 6.52 × 10−12 cm3 molecule−1 s−1 and the atmospheric lifetime is 43.92 h under the condition of 298 K and 1 atm. The lifetime of carbazole determined by OH radical is similar with that of dibenzothiophene oxidation but longer than those of pyrrole, indole, dibenzofuran and fluorene. This work provides a better understanding of the reactivity of carbazole in the atmospheric environment, the formation of secondary organic aerosols, and the chemical degradation and removal of carbazole in the at-mospheric environment.

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“…Fluorene (FL) is frequently derived from gas turbine engines, diesel-fueled and gasoline-fueled engines, roofing tar, coke ovens, kerosene-fueled stoves and oil flames (Ding Z et al, 2019).…”

Section: Pahsmentioning

confidence: 99%

Comprehensive review of polycyclic aromatic hydrocarbons in water sources, their effects and treatments

Mojiri

Zhou

Ohashi

et al. 2019

Science of The Total Environment

441

154

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Polycyclic aromatic hydrocarbons (PAHs) are principally derived from the incomplete combustion of fossil fuels. This study investigated the occurrence of PAHs in aquatic environments around the world, their effects on the environment and humans, and methods for their removal. Polycyclic aromatic hydrocarbons have a great negative impact on the environment and humans, and can even cause cancer in humans. Use of good methods and equipment are essential to monitoring PAHs, and GC/MS and HPLC are usually used for their analysis in aqueous solutions. In aquatic environments, the PAHs concentrations range widely from 0.03 ng/L (seawater; Southeastern Japan Sea, Japan) to 8,310,000 ng/L (Domestic Wastewater Treatment Plant, Siloam, South Africa). Moreover, bioaccumulation of ∑16PAHs in fish has been reported to range from 11.2 ng/L (Cynoscion guatucupa, South Africa) to 4207.5 ng/L (Saurida undosquamis, Egypt). Several physical/chemical and biological techniques have been reported to treat water contaminated by PAHs, but adsorption and combined treatment methods have shown better removal performance, with some methods removing up to 99.99% of PAHs.

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Theoretical investigation on atmospheric oxidation of fluorene initiated by OH radical

Cited by 36 publications

References 51 publications

Nitro- and oxy-PAHs in grassland soils from decade-long sampling in central Europe

Nitro- and oxy-PAHs in grassland soils from decade-long sampling in central Europe

Theoretical Perspectives on the Gas-phase Oxidation Mechanism and Kinetics of Carbazole Initiated by OH Radical in the Atmosphere

Comprehensive review of polycyclic aromatic hydrocarbons in water sources, their effects and treatments

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