Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene

doi:10.1021/jp809110f

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	Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene
	Feng, Xuejun 3; Li, Qianshu 1; Gu, Jiande2 ; Cotton, F. Albert 4; Xie, Yaoming 5; Schaefer, Henry F., III 5
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2009-02-05
卷号	113 期号:5 页码:887-894
ISSN号	1089-5639
DOI	10.1021/jp809110f
文献子类	Article
英文摘要	The properties of perfluoroanthracene (1-C(14)F(10)), perfluorophenanthrene (2-C(14)F(10)), perfluoropyrene (C(16)F(10)), perfluorotetracene (1-C(18)F(12)) perfluorochrysene (2-C(18)F(12)), and perfluorotriphenylene (3-C(18)F(12)) and their radical anions have been studied using density functional theory (DFT). Three measures of neutral-anion energy separations reported in this work are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The vibrational frequencies of these perfluoro PAHs and their radical anions are also examined. The predicted adiabatic electron affinities (DZP++B3LYP) are: 1.84 eV, 1-C(14)F(10); 1.41 eV, 2-C(14)F(10); 1.72 eV, C(16)F(10); 2.39 eV, 1-C(18)F(12); 1.83 eV (C(i) symmetry) and 1.88 eV (C(2) symmetry), 2-C(18)F(12); and 1.69 eV, 3-C(18)F(12). The perfluorotetracene is clearly the most effective electron captor. Perfluorophenanthrene, perfluoropyrene, perfluorochrysene, and perfluorotriphenylene, as well as their radical anions deviate from planarity. For example, the nonplanar perfluorochrysene structures are predicted to lie 7-13 kcal/mol below the pertinent C(2h) stationary points.
资助项目	China Scholarship Council[2005A46003] ; 111 Project in China[B07012] ; National Science Foundation support at the University of Georgia[CHE-0749868]
WOS关键词	ELECTRON-AFFINITIES ; CORRELATION-ENERGY ; BASIS-SETS ; DENSITY ; APPROXIMATION ; ANIONS ; EXCHANGE ; SYSTEMS ; IONS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000262902500015
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/279319]
专题	药物发现与设计中心
通讯作者	Feng, Xuejun
作者单位	1.Beijing Inst Technol, Dept Chem, Beijing 100081, Peoples R China; 2.CAS, Shanghai Inst Mat Med, Drug Design & Discovery Ctr, Shanghai 201203, Peoples R China; 3.Jiangnan Univ, Sch Chem & Mat Engn, Wuxi 214122, Peoples R China; 4.Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA; 5.Univ Georgia, Ctr Computat Chem, Athens, GA 30602 USA
推荐引用方式 GB/T 7714	Feng, Xuejun,Li, Qianshu,Gu, Jiande,et al. Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(5):887-894.
APA	Feng, Xuejun,Li, Qianshu,Gu, Jiande,Cotton, F. Albert,Xie, Yaoming,&Schaefer, Henry F., III.(2009).Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene.JOURNAL OF PHYSICAL CHEMISTRY A,113(5),887-894.
MLA	Feng, Xuejun,et al."Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene".JOURNAL OF PHYSICAL CHEMISTRY A 113.5(2009):887-894.