Abstract
In this study, transition state energy and atomic charge were calculated using the Gaussian 09 program with focus on three-ring PAHs, such as acenaphthylene and anthracene, which are most likely found in contaminated sites. The calculation results were then compared with the radical reaction positions reported in the existing literature. Because the energy difference between the reactant and the transition state according to the reaction position was very small, no distinct correlation was obtained when results were compared with those of the OH radical test findings reported in the literature. It was also found that the charge calculation makes it possible to accurately predict the radical reaction position of the target material. In addition, MK and HLY charges were found to be more accurate than CHelpG charges in predicting the radical reaction positions. The charge calculation can also be applied in predicting radical reaction positions for hazardous materials with different molecular structures.
Highlights
Polycyclic aromatic hydrocarbons (PAHs) are compounds that contain two or more aromatic rings, such as naphthalene with two benzene rings, benzo[a]pyrene with five benzene rings, and benzo[ghi]perylene with six benzene rings
Most of the PAHs present in the environment are generated by the incomplete combustion of organic materials like dioxins, and some are caused by natural factors such as forest fires [2]
The combined O3/H2O2 treatment resulted in high removal rates of the selected PAHs: 89% for fluorene, 66% for phenanthrene, 71% for anthracene and 81% for dibenz[a,h]anthracene [7]
Summary
Polycyclic aromatic hydrocarbons (PAHs) are compounds that contain two or more aromatic rings, such as naphthalene with two benzene rings, benzo[a]pyrene with five benzene rings, and benzo[ghi]perylene with six benzene rings. In the case of environmental media (soil, etc.) contaminated with PAHs, several types of PAHs are mixed in most cases Due to their high carcinogenicity, recalcitrance, and bioaccumulation, PAHs have been subject to much research since the early 20th century in relation to their behaviors and treatment technologies [1]. Typical chemical treatment methods include Fenton treatment [3], ozone oxidation [4], and H2O2 + UV (Ultra Violet) [5] These chemical treatment methods have a mechanism that decomposes recalcitrant materials such as PAHs using radicals (OH·) or UV light with strong energy.
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