%0 Journal Article
%T A Theoretical Investigation of Gas Phase OH-Initiated Acenaphthylene Degradation Reaction
%A Xin Mao
%A Sufan Wang
%A Yucheng Huang
%A Tao Zhou
%J Computational Chemistry
%P 22-37
%@ 2332-5984
%D 2017
%I Scientific Research Publishing
%R 10.4236/cc.2017.51003
%X 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 O<sub>2</sub>/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 NO<sub>2</sub> is to form nitroacenaphthylene and nitroacenaphthylenol from C1-site, too.
%K Polycyclic Aromatic Hydrocarbons
%K Acenaphthylene
%K Gas Phase
%K Nitroacenaphthylene
%K Degradation
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=73317