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

• 作者: Sufan Wang Tao Zhou Xin Mao Yucheng Huang
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: POLYCYCLIC AROMATIC Hydrocarbons ACENAPHTHYLENE Gas Phase Nitroacenaphthylene DEGRADATION
• 年，卷（期）: 2017,（1）
• 页码范围: 22-37
• 页数: 16页
• 分类号: O6

摘要

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.