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 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000207577600001 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/55995]  |
| 专题 | 中国科学院化学研究所 |
| 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. |
入库方式： OAI收割
来源：化学研究所
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