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A review on reactions of polycyclic aromatic hydrocarbons with the most abundant atmospheric chemical fragments: theoretical and experimental data

Posted on 28. November, 2017.

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Aerosols are ubiquitous in the atmosphere and have strong effects on climate and public health due to the reactions of polycyclic aromatic hydrocarbon (PAH) compounds in air. Over the last decade, study of the reactions of PAHs and their derivatives in the atmosphere has become key to finding an effective way to decrease the impact of this spontaneous reaction and so reduce air pollution.

This article aims to pool the majority of research on the reactions of PAHs with atmospheric agents such as oxygen, hydrogen and ozone and compare the theoretical and experimental results. In examining theoretical research, the number of aromatic rings are very important in calculating the rate constants and determining the main pathway of the reaction. So, while there are weak theoretical data, several papers issued in this field have concurred with key experimental results. For reactants with more than six aromatic rings, small basis sets have good conformity with experimental outcomes. Due to the abundance of OH in the atmosphere, much research has been done to find the best reaction pathway and calculate the associated rate constants experimentally and theoretically. 
In future, the opportunity exists for new researchers to detect the main intermediates, most important pathways, rate constants and the products of reactions with more than six aromatic rings and to detect PAHs in a dense atmosphere. Product identification will help to reduce air pollution.

Read the full article, free, in Progress in Reaction Kinetics and Mechanism, 2017, 42(3), 201–220
https://doi.org/10.3184/146867817X14821527549293

Authors: Maryam Nayebzadeh and Morteza Vahedpour
Department of Chemistry, University of Zanjan, PO Box 45371-38791, Zanjan, Iran

Keywords: polycyclic aromatic compound, atmosphere, rate constant, kinetics, density functional theory, potential energy surface, hydroxyl radical