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

机译：气相OH引发的ph烯降解反应的理论研究

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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.
机译：本文采用密度泛函理论方法研究了M06-2X / aug-cc-pVTZ水平下OH引发的degradation烯降解反应的机理。已经预测了降解过程的两种可能的反应途径：氢提取途径和羟基加成消除途径。另外，还详细讨论了诸如环氧化物，萘-1,8-二甲醛，二醛，1-ac庚酮和硝基ph的一系列产物的形成机理。从OH-ac加合物的分解分析中发现，与O2 / NO的有利反应是形成a庚烯而不是环氧化物，最稳定的异构体是由C1-位反应生成的reaction庚烯。与NO2的有利反应途径是也可以从C1-位形成硝基ac和硝基ac。

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