气候变化领域集成服务门户(CCPortal): EPR and DFT Study of the Polycyclic Aromatic Radical Cations from Friedel-Crafts Alkylation Reactions

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DOI	10.1088/1674-0068/22/01/51-56
	EPR and DFT Study of the Polycyclic Aromatic Radical Cations from Friedel-Crafts Alkylation Reactions
	Wang, Tao; Wu, An-an; Gao, Li-guo; Wang, Han-qing
发表日期	2009
ISSN	1674-0068
EISSN	1003-7713
卷号	22 期号:1
英文摘要	Electron paramagnetic resonance and electron-nuclear double resonance methods were used to study the polycyclic aromatic radical cations produced in a Friedel-Crafts alkylating system, with m-xylene, or p-xylene and alkyl chloride. The results indicate that the observed electron paramagnetic resonance spectra are due to polycyclic aromatic radicals formed from the parent hydrocarbons. It is suggested that benzyl halides produced in the Friedel-Crafts alkylation reactions undergo Scholl self-condensation to give polycyclic aromatic hydrocarbons, which are converted into corresponding polycyclic aromatic radical cations in the presence of AlCl3. The identification of observed two radicals 2,6-dimethylanthracene and 1,4,5,8-tetramethylanthracene were supported by density functional theory calculations using the B3LYP/6-31G(d,p)//B3LYP/6-31G(d) approach. The theoretical coupling constants support the experimental assignment of the observed radicals.
关键词	Electron paramagnetic resonance Eelectron-nuclear double resonance Density functional theory Polycyclic aromatic radical cation
学科领域	Physics
语种	英语
WOS研究方向	Physics, Atomic, Molecular & Chemical
来源期刊	CHINESE JOURNAL OF CHEMICAL PHYSICS
来源机构	中国科学院西北生态环境资源研究院
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/111552
作者单位	Chinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Wang, Tao,Wu, An-an,Gao, Li-guo,et al. EPR and DFT Study of the Polycyclic Aromatic Radical Cations from Friedel-Crafts Alkylation Reactions[J]. 中国科学院西北生态环境资源研究院,2009,22(1).
APA	Wang, Tao,Wu, An-an,Gao, Li-guo,&Wang, Han-qing.(2009).EPR and DFT Study of the Polycyclic Aromatic Radical Cations from Friedel-Crafts Alkylation Reactions.CHINESE JOURNAL OF CHEMICAL PHYSICS,22(1).
MLA	Wang, Tao,et al."EPR and DFT Study of the Polycyclic Aromatic Radical Cations from Friedel-Crafts Alkylation Reactions".CHINESE JOURNAL OF CHEMICAL PHYSICS 22.1(2009).