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Citation: Lu Chong-Xian, Yan Ji-Min, Ye Xue-Qi. Molecular Orbitals Study in Pt(PPh₃)₂-(η²C₆₀)[J]. Acta Physico-Chimica Sinica, ;1993, 9(04): 433-437. doi: 10.3866/PKU.WHXB19930401 shu

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

1.
Beijing Institute of Chemistry Technology, Beijing 100029; Institute of Chemistry Academia Sinica, Beijing 100080; Gradute School Academia Sinica, Beijing 100039

Received Date: 12 February 1993
Available Online: 15 August 1993

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.
- Pt(PPh₃)₂-η²C₆₀; C₆₀; Fullerene; Fenske-Hall MO
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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