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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 65, Number 1
JKCSEZ 65(1)
February 20, 2021

Title	A DFT Study for the Reaction Pathway(s) of Polycyclic Aromatic Hydrocarbons I: Phenanthrene Degradation with two OH Radicals 다고리 방향족 탄화수소의 반응 경로에 대한 DFT 연구 I: 2개의 OH 라디칼에 의한 페난트렌의 분해 반응
Author	Min Joo Lee, Byung Dae Lee 이민주, 이병대
Keywords	다고리 방향족 탄화수소, 페난트렌, 반응 경로, 활성화 에너지, DFT 연구 , Polycyclic aromatic hydrocarbon, Phenanthrene, Reaction pathway(s), Activation energy, DFT study
Abstract	이 연구에서는 1기압 298 K 기체 상태에서 페난트렌에 두 개의 OH 라디칼이 연쇄적으로 작용하여 페난트렌이 분해되 는 반응 과정을 B3LYP/6-31G(d,p) 기저함수를 사용하여 DFT 계산을 수행하였다. 계산 결과 두 개의 OH 라디칼이 연쇄적으로 페 난트렌에 작용하는 경우에도 phenanthren-9-ol 생성 반응이 phenanthren-1-ol 생성 반응보다 유리할 것으로 예측된다. 한편 OH 첨 가와 H 추출 과정에 대한 우선성은 상온에서 OH 첨가 과정이 유리할 것으로 예측되었다. 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.
Page	9 - 14
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