物理化学学报 >> 1993, Vol. 9 >> Issue (04): 433-437.doi: 10.3866/PKU.WHXB19930401

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Pt(PPh3)2-η2C60络合物的分子轨道研究

鲁崇贤; 严继民; 叶学其   

  1. 北京化工学院应用化学系，北京 100029；中国科学院化学研究所，北京 100080；中国科学院研究生院，北京 100039
  • 收稿日期:1993-02-12 修回日期:1993-03-13 发布日期:1993-08-15
  • 通讯作者: 鲁崇贤

Molecular Orbitals Study in Pt(PPh3)2-(η2C60)

Lu Chong-Xian; Yan Ji-Min; Ye Xue-Qi   

  1. Beijing Institute of Chemistry Technology, Beijing 100029; Institute of Chemistry Academia Sinica, Beijing 100080; Gradute School Academia Sinica, Beijing 100039
  • Received:1993-02-12 Revised:1993-03-13 Published:1993-08-15
  • Contact: Lu Chong-Xian

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关键词: Pt(PPh3)2-η2C60, C60, Fullerene, Fenske-Hall分子轨道计算

Abstract: The molecular orbitals of the complex Pt(PPh_3)_2-η~2(C_(60)) were investigated via Fenske-Hall molecular orbital calculations on the prototype species Pt(PH_3)_2-η~2C_(60). The results was compared with typical π-complex Pt(PPh_3)_2-η~2C_2H_4. The results of calculation showed that the components of HOMO and LUMO in Pt(PH_3)_2-η~2C_(60) mainly come from C_(60), which is the electron acceptor, but the components of HOMO and LUMO in Pt(PH_3)_2-η~2C_2H_4 molecular orbitals mainly come from Pt(PH_3)_2, which is the electron donor. The ligand C_(60) and C_2H_4 both act as an acceptor, but C_(60) is more stronger than C_2H_4. The LUMO of Pt(PH_3)_2-η~2C_(60) is still situated at lower energy and it is possible to accept further Pt(PH_3)_2 radical on C_(60) surface. From the calculation it was revealed that there are two conjujated chain started on atoms C1 and C6. The Mulliken charge is distributed along these chain alternatively.

Key words: Pt(PPh3)2-η2C60, C60, Fullerene, Fenske-Hall MO