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.
Highlights
It is confirmed that the emission of the organic compounds especially polycyclic aromatic hydrocarbons (PAHs) can lead to photochemical air pollution, acid deposition and ozone depletion after a series of complex chemical and physical transformation [1]
M06-2X/aug-cc-pVTZ level of theory was chosen for the stationary point geometry optimization and frequency calculations, which is believed that the extra exchange-correlation functional included for accurate thermochemical and kinetical calculations especially [24]
Hydrogen Abstraction Pathway The OH-initiated acenaphthylene degradation reaction can result in H-atom abstraction from the conjugated ring by the stronger H-bonding interaction between the H atoms and the O atom of OH radical
Summary
It is confirmed that the emission of the organic compounds especially polycyclic aromatic hydrocarbons (PAHs) can lead to photochemical air pollution, acid deposition and ozone depletion after a series of complex chemical and physical transformation [1]. These toxic air pollutants can exert some diverse influence on human-beings, such as lung cancer [2]. The aromatic compounds in polluted atmospheres are aromatic hydrocarbons and their derivatives, such as aromatic alde-. There are many parallel experimental studies in laboratory and ambient atmospheric about PAHs and its derivatives [9] [10] [11]. There is an increasing interest in the mechanism studies of the gas-phase tropospheric chemistry of PAHs, such as naphthalene [9], anthracene [12], phenanthrene [13] [14], triphenylene [15], 9,10-dichlorophenanthrene [16], DDT [17] and benzo[a]pyrene [3]
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
