Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene
文献类型：期刊论文
| 作者 | Feng, Xuejun3; Li, Qianshu1; Gu, Jiande2 ; Cotton, F. Albert4; Xie, Yaoming5; Schaefer, Henry F., III5
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
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| 出版日期 | 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. |
| WOS关键词 | ELECTRON-AFFINITIES ; CORRELATION-ENERGY ; BASIS-SETS ; DENSITY ; APPROXIMATION ; ANIONS ; EXCHANGE ; SYSTEMS ; IONS |
| 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研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000262902500015 |
| 出版者 | AMER CHEMICAL SOC |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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