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http://dx.doi.org/10.5012/jkcs.2021.65.1.9

A DFT Study for the Reaction Pathway(s) of Polycyclic Aromatic Hydrocarbons I: Phenanthrene Degradation with two OH Radicals  

Lee, Min-Joo (Department of Biology and Chemistry, Changwon National University)
Lee, Byung-Dae (Department of Health, Uiduk University)
Publication Information
Journal of the Korean Chemical Society / v.65, no.1, 2021 , pp. 9-14 More about this Journal
Abstract
In this study, the DFT calculation was performed using the B3LYP/6-31G(d,p) basis sets for the reaction process in which phenanthrene decomposes due to the chain reaction of two OH radicals on phenanthrene in the gaseous state of 298 K at 1 atm. As a result of the calculation, even when two OH radicals act on phenanthrene in a chain, the reaction for producing phenanthren-9-ol is predicted to be more advantageous than the reaction for producing phenanthren-1-ol. On the other hand, it was predicted that the OH addition process at room temperature would be advantageous for the priority of the OH addition and H abstraction process.
Keywords
Polycyclic aromatic hydrocarbon; Phenanthrene; Reaction pathway(s); Activation energy; DFT study;
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