基本信息来源于合作网站,原文需代理用户跳转至来源网站获取       
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.
推荐文章
Tourmaline activated persulfate for degradation of Sirius Türkis GL 01
Tourmaline
Persulfate oxidation
Direct azo dye
Ultrasound
Decolorization
The effects of clay minerals and organic matter on nanoscale pores in Lower Paleozoic shale gas rese
Nanoscale pore
Clay minerals
Organic matter
OM–clay composites
Pore distribution characteristics
Pore connectivity
First-principles investigation of the concentration effect on equilibrium fractionation of Ca isotop
Ca isotope
First-principles calculations
Forsterite
Concentration effect
Equilibrium isotope fractionation
基于GAS模型的k-truss分解算法
k-truss分解
稠密子图
分布式算法
GAS模型
内容分析
关键词云
关键词热度
相关文献总数  
(/次)
(/年)
文献信息
篇名 A Theoretical Investigation of Gas Phase OH-Initiated Acenaphthylene Degradation Reaction
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) 所属期刊栏目
研究方向 页码范围 22-37
页数 16页 分类号 O6
字数 语种
DOI
五维指标
传播情况
(/次)
(/年)
引文网络
引文网络
二级参考文献  (0)
共引文献  (0)
参考文献  (0)
节点文献
引证文献  (0)
同被引文献  (0)
二级引证文献  (0)
2017(0)
  • 参考文献(0)
  • 二级参考文献(0)
  • 引证文献(0)
  • 二级引证文献(0)
研究主题发展历程
节点文献
POLYCYCLIC
AROMATIC
Hydrocarbons
ACENAPHTHYLENE
Gas
Phase
Nitroacenaphthylene
DEGRADATION
研究起点
研究来源
研究分支
研究去脉
引文网络交叉学科
相关学者/机构
期刊影响力
计算化学(英文)
季刊
2332-5968
武汉市江夏区汤逊湖北路38号光谷总部空间
出版文献量(篇)
53
总下载数(次)
0
总被引数(次)
0
论文1v1指导