Author(s)

Xin Mao, Sufan Wang^*, Yucheng Huang, Tao Zhou

College of Chemistry and Materials Science, Anhui Normal University, Wuhu, China.

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.

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

Mao, X. , Wang, S. , Huang, Y. and Zhou, T. (2017) A Theoretical Investigation of Gas Phase OH-Initiated Acenaphthylene Degradation Reaction. Computational Chemistry, 5, 22-37. doi: 10.4236/cc.2017.51003.