Molecular orbitals study in pt(pph3)(2)-(eta c-2(60))
文献类型：期刊论文
| 作者 | Lu Chongxian1; Yan Jimin2; Ye Xueqi3 |
| 刊名 | Acta physico-chimica sinica
 |
| 出版日期 | 1993 |
| 卷号 | 9期号:4页码:433-437 |
| 关键词 | Pt(pph3)(2)-c-60 C-60 Fullerene Fenske-hall mo |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/pku.whxb19930401 |
| 通讯作者 | Lu chongxian() |
| 英文摘要 | The molecular orbitals of the complex pt(pph3)(2)-eta(2)(c-60) were investigated via fenske-hall molecular orbital calculations on the prototype species pt(pph3)(2)-eta(2)(c-60). the results was compared with typical pi-complex pt(pph3)(2)-eta(c2h4)-c-2. the results of calculation showed that the components of homo and lumo in pt(ph3)(2)-eta c-2(60) mainly come from c-60, which is the electron acceptor, but the components of homo and lumo in pt(ph3)(2)-eta(c2h4)-c-2 molecular orbitals mainly come from pt(ph3)(2), which is the electron donor. the ligand c-60 and c2h4 both act as an acceptor, but c-60 is more stronger than c2h4. the lumo of pt(ph3)(2)-eta c-2(60) is still situated at lower energy and it is possible to accept further pt(ph3)(2) radical on c-60 surface. from the calculation it was revealed that there are two conjujated chain started on atoms c-1 and c-6. the mulliken charge is distributed along these chain alternatively. |
| WOS关键词 | ATOMS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000207577600001 |
| 出版者 | PEKING UNIV PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377059 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Lu Chongxian |
| 作者单位 | 1.Beijing Inst Chem Technol, Beijing 100029, Peoples R China 2.Acad Sinica, Inst Chem, Beijing 100080, Peoples R China 3.Acad Sinica, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu Chongxian,Yan Jimin,Ye Xueqi. Molecular orbitals study in pt(pph3)(2)-(eta c-2(60))[J]. Acta physico-chimica sinica,1993,9(4):433-437. |
| APA | Lu Chongxian,Yan Jimin,&Ye Xueqi.(1993).Molecular orbitals study in pt(pph3)(2)-(eta c-2(60)).Acta physico-chimica sinica,9(4),433-437. |
| MLA | Lu Chongxian,et al."Molecular orbitals study in pt(pph3)(2)-(eta c-2(60))".Acta physico-chimica sinica 9.4(1993):433-437. |
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来源：中国科学院大学
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