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KMID : 1059520210650010009
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Journal of the Korean Chemical Society
2021 Volume.65 No. 1 p.9 ~ p.14
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A DFT Study for the Reaction Pathway(s) of Polycyclic Aromatic Hydrocarbons I: Phenanthrene Degradation with two OH Radicals
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Abstract
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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.
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KEYWORD
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Polycyclic aromatic hydrocarbon, Phenanthrene, Reaction pathway(s), Activation energy, DFT study
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