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KMID : 1059520180620050344
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Journal of the Korean Chemical Society
2018 Volume.62 No. 5 p.344 ~ p.351
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Identification of a Radical Decomposition Pathway(s) of Polycyclic Aromatic Hydrocarbon by the Vibrational Frequency Calculations with DFT Method
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Lee Byung-Dae
Ha Kwang-A
Lee Min-Joo
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Abstract
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The IR spectra of gaseous phenanthrene, phenathrenols, phenanthrenyl radicals, and hydroxylphenanthrene radicals have been obtained using the BLYP/6-311++G(d,p) method. A comparison of these spectra shows that the measurements of IR spectra can be valuable to identify the reaction pathway(s) of the phenanthrene decomposition reaction by ·OH. We have found that the H atom abstraction reaction process can be easily identifiable from the 650-850 cm-1 (CH out-of-plane bending) region and the ·OH addition reaction process from the CH stretching and bending modes region of IR spectra. In addition, the calculated IR spectra of all five phenanthren-n-ols (n = 1, 2, 3, 4, 9) have also given in this work.
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KEYWORD
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Polycyclic aromatic hydrocarbon, Phenanthrene, Degradation pathway(s), H atom abstraction, ·OH addition
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