Theoretical study of fluorinated pyridine cations
文献类型：期刊论文
| 作者 | Hou, XJ; Huang, MB |
| 刊名 | Chinese journal of chemical physics
 |
| 出版日期 | 2004-04-01 |
| 卷号 | 17期号:2页码:143-148 |
| ISSN号 | 1674-0068 |
| 关键词 | Fluorinated pyridine cations Density functional calculation Structure Natural population analysis Ionization potential |
| 通讯作者 | Huang, mb(mbguang1@gscas.ac.cn) |
| 英文摘要 | Cations of fluorinated pyridines (pentafluoropyridine, 2,6-difluoropyridine, and 2-fluoropyridine) have been studied by using density functional b3lyp method in conjunction with 6-31g(d,p), 6-311g(d,p), 6-31 + g(d,p), and 6-311 + g(d,p) basis sets. b3lyp geometry optimization and frequency analysis calculations indicate that the pentafluoropyridine cation, 2,6-difluoropyridine cation, and 2-fluoropyridine cation have c-2v, c-2v, and c-s structures in the (2)a(2), (2)a(2) and (2)a" ground states, respectively. the calculated geometries of the cations and the parent molecules were compared. the natural population analysis calculations at the b3lyp level with different basis sets were performed on the three cations and the three parent molecules. the isotropic hyperfine coupling constants in the three cations (radicals) were calculated. the vertical and adiabatic ionization potential (vip and aip) values of the pentafluoropyridine, 2,6-difluoropyridine, and 2-fluoropyridine molecules were calculated by using the b3lyp method, and the calculated vip values are in excellent agreement with experiment. |
| WOS关键词 | ASSIGNMENT ; EXCHANGE ; DENSITY |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| 出版者 | CHINESE PHYSICAL SOC |
| WOS记录号 | WOS:000221229500007 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2376792 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, MB |
| 作者单位 | Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hou, XJ,Huang, MB. Theoretical study of fluorinated pyridine cations[J]. Chinese journal of chemical physics,2004,17(2):143-148. |
| APA | Hou, XJ,&Huang, MB.(2004).Theoretical study of fluorinated pyridine cations.Chinese journal of chemical physics,17(2),143-148. |
| MLA | Hou, XJ,et al."Theoretical study of fluorinated pyridine cations".Chinese journal of chemical physics 17.2(2004):143-148. |
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来源：中国科学院大学
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