Gas-phase Thermochemistry of Polycyclic Aromatic Hydrocarbons: An Approach Integrating Quantum Chemistry Composite Scheme and Reaction Generator

2021 ◽  
Author(s):  
Irina Minenkova ◽  
Arseniy Otlyotov ◽  
Luigi Cavallo ◽  
Yury Minenkov
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Automatic Generation ◽  
Heats Of Formation ◽  
Polycyclic Aromatic

We introduce a protocol aimed at reducing the dependence of predicted gas-phase heats of formation of polycyclic aromatic hydrocarbons (PAH) via the reaction-based Feller-Peterson-Dixon approach. Automatic generation of a dataset...

scholarly journals Study of passive sampling of polycyclic aromatic hydrocarbons in gas phase using Amberlite XAD resins as filling materials of semipermeable membranes

2013 ◽  
Vol 110 ◽  
pp. 494-500 ◽  
Author(s):  
Luis Gustavo T. dos Reis ◽  
Daniel Gallart-Mateu ◽  
Wagner F. Pacheco ◽  
Agustín Pastor ◽  
Miguel de la Guardia ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Passive Sampling ◽  
Semipermeable Membranes ◽  
Filling Materials ◽  
Polycyclic Aromatic ◽  
Xad Resins

scholarly journals Variability of polycyclic aromatic hydrocarbons and their oxidative derivatives in wintertime Beijing, China

2019 ◽  
Vol 19 (13) ◽  
pp. 8741-8758 ◽  
Author(s):  
Atallah Elzein ◽  
Rachel E. Dunmore ◽  
Martyn W. Ward ◽  
Jacqueline F. Hamilton ◽  
Alastair C. Lewis
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Total Concentration ◽  
Diagnostic Ratios ◽  
Strong Positive Correlation ◽  
Night Time ◽  
Naphthalic Anhydride ◽  
Positive Correlation ◽  
Polycyclic Aromatic

Abstract. Ambient particulate matter (PM) can contain a mix of different toxic species derived from a wide variety of sources. This study quantifies the diurnal variation and nocturnal abundance of 16 polycyclic aromatic hydrocarbons (PAHs), 10 oxygenated PAHs (OPAHs) and 9 nitrated PAHs (NPAHs) in ambient PM in central Beijing during winter. Target compounds were identified and quantified using gas chromatography–time-of-flight mass spectrometry (GC-Q-ToF-MS). The total concentration of PAHs varied between 18 and 297 ng m−3 over 3 h daytime filter samples and from 23 to 165 ng m−3 in 15 h night-time samples. The total concentrations of PAHs over 24 h varied between 37 and 180 ng m−3 (mean: 97±43 ng m−3). The total daytime concentrations during high particulate loading conditions for PAHs, OPAHs and NPAHs were 224, 54 and 2.3 ng m−3, respectively. The most abundant PAHs were fluoranthene (33 ng m−3), chrysene (27 ng m−3), pyrene (27 ng m−3), benzo[a]pyrene (27 ng m−3), benzo[b]fluoranthene (25 ng m−3), benzo[a]anthracene (20 ng m−3) and phenanthrene (18 ng m−3). The most abundant OPAHs were 9,10-anthraquinone (18 ng m−3), 1,8-naphthalic anhydride (14 ng m−3) and 9-fluorenone (12 ng m−3), and the three most abundant NPAHs were 9-nitroanthracene (0.84 ng m−3), 3-nitrofluoranthene (0.78 ng m−3) and 3-nitrodibenzofuran (0.45 ng m−3). ∑PAHs and ∑OPAHs showed a strong positive correlation with the gas-phase abundance of NO, CO, SO2 and HONO, indicating that PAHs and OPAHs can be associated with both local and regional emissions. Diagnostic ratios suggested emissions from traffic road and coal combustion were the predominant sources of PAHs in Beijing and also revealed the main source of NPAHs to be secondary photochemical formation rather than primary emissions. PM2.5 and NPAHs showed a strong correlation with gas-phase HONO. 9-Nitroanthracene appeared to undergo a photodegradation during the daytime and showed a strong positive correlation with ambient HONO (R=0.90, P < 0.001). The lifetime excess lung cancer risk for those species that have available toxicological data (16 PAHs, 1 OPAH and 6 NPAHs) was calculated to be in the range 10−5 to 10−3 (risk per million people ranges from 26 to 2053 cases per year).

Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

2008 ◽  
Vol 454 (1-3) ◽  
pp. 30-35 ◽  
Author(s):  
Petar D. Todorov ◽  
Carola Koper ◽  
Joop H. van Lenthe ◽  
Leonardus W. Jenneskens
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Electron Affinities ◽  
Polycyclic Aromatic

Insights into the mechanism and kinetics of the gas-phase atmospheric reaction of 9-chloroanthracene with NO3 radical in the presence of NOx

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 84066-84075 ◽  
Author(s):  
Juan Dang ◽  
Xiangli Shi ◽  
Qingzhu Zhang ◽  
Jingtian Hu ◽  
Wenxing Wang
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Important Member ◽  
No3 Radical ◽  
Polycyclic Aromatic ◽  
Mechanism And Kinetics ◽  
Kinetics Of ◽  
Atmospheric Reaction

9-Chloroanthracene (9-ClAnt), an important member of the chlorinated polycyclic aromatic hydrocarbons (ClPAHs).

scholarly journals Distribution of Polycyclic Aromatic Hydrocarbons between the Particulate and the Gas Phase of Mainstream Cigarette Smoke in Relation to Cigarette Technological Characteristics

2005 ◽  
Vol 21 (6) ◽  
pp. 331-344 ◽  
Author(s):  
M Kalaitzoglou ◽  
C Samara
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Mainstream Smoke ◽  
Particulate Phase ◽  
Total Particulate Matter ◽  
Phase Partitioning ◽  
Technological Characteristics ◽  
Polycyclic Aromatic ◽  
Mainstream Cigarette Smoke

AbstractParticulate- and gas-phase polycyclic aromatic hydrocarbons (PAHs) were determined in the mainstream smoke (MSS) of 59 manufactured cigarette brands (commercially available brands of unknown tobacco and blend type) with variable ‘tar’ yields and physical/technological characteristics. Depending on the existence/absence of filter, the ‘tar’ yield indicated on the packet, and the cigarette length and diameter, the examined cigarette brands were classified into 15 groups: non filter (NF), high (H), medium (M), light (L), super light (SL), ultra light (UL), one-tar yields (O), 100 mm long cigarettes (H-100, L-100, SL-100, UL-100, O-100), and slim cigarettes (SL-SLIM, UL-SLIM, O-SLIM). Cigarettes were smoked in a reference smoking machine equipped with glass fibre filters for collection of PAHs bound to total particulate matter (TPM), and polyurethane foam plugs (PUF) for collection of gas-phase PAHs. The relationships of gas- and particulate-phase concentrations of PAHs (ng/cig) with the contents of typical MSS components, such as TPM, ‘tar’, nicotine and carbon monoxide were investigated. In addition, the phase partitioning of PAHs in MSS was evaluated in relation to the technological characteristics of cigarettes.

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