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https://doi.org/10.1021/jp411327e

has been cited by the following article:

• TITLE: A Theoretical Investigation of Gas Phase OH-Initiated Acenaphthylene Degradation Reaction

  AUTHORS: Xin Mao, Sufan Wang, Yucheng Huang, Tao Zhou

  KEYWORDS: Polycyclic Aromatic Hydrocarbons, Acenaphthylene, Gas Phase, Nitroacenaphthylene, Degradation

  JOURNAL NAME: Computational Chemistry, Vol.5 No.1, January 6, 2017

  ABSTRACT: The mechanisms for OH-initiated acenaphthylene degradation reactions are investigated theoretically by using the density function theory method at M06-2X/aug-cc-pVTZ level in the present paper. There are two possible reaction pathways for the degradation processes have been predicted: the hydrogen abstraction pathway and the hydroxyl addition elimination pathway. Additionally, the formation mechanism for a series of the products such as epoxide, naphthalene-1,8-dicarbaldehyde, dialdehydes, 1-acenaphthenone and nitroacenaphthylene are discussed in detail as well. From the analyses of the decomposition of OH-acenaphthylene adducts, it is found that the favorable reaction with O2/NO is to form the acenaphthenone rather than epoxide, and the most stable isomer is acenaphthenone react from the C1-site reaction. The advantage reaction pathway with NO2 is to form nitroacenaphthylene and nitroacenaphthylenol from C1-site, too.