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Citation: TIAN Zhen-Ning, XU Xuan. Theoretical Study on the Isomers of [M(CO)₃(PPh₂py)₂] (M=Fe, Ru) Complex[J]. Acta Physico-Chimica Sinica, ;2008, 24(08): 1482-1486. doi: 10.3866/PKU.WHXB20080826 shu

Theoretical Study on the Isomers of [M(CO)₃(PPh₂py)₂] (M=Fe, Ru) Complex

TIAN Zhen-Ning ,
XU Xuan

1.
Key Laboratory of Technology on Electrochemical Energy Storage and Power Generation in Guandong, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, P. R. China

Received Date: 18 January 2008
Available Online: 12 May 2008

Three conformations of [M(CO)3(PPh2py)2] (M=Fe, Ru), HH conformation representing that both P atoms on the PPh2py coordinated to M, HT conformation representing that P and N atoms on two different PPh2py coordinated to M, and HH’ representing that two N atoms coordinated to M, were calculated by means of density functional theory (DFT) PBE0 method. The conclusions were drawn as follows: (1) The largest contribution of P atom in PPh2py to HOMO orbital indicated that P atomin PPh2py was easier to coordinate to metal atom as an electron donor thanNatom. (2) The HHconformation was the most stable one, while HH’ was the most unstable according to molecular energies and interaction energies. This conclusion consisted with the result of synthesis experiment, in which the HH conformation products had always been tten. (3) P—Mbonds were stronger thanN—Mbonds by a comparison of their bond lengths and bond indices. There was a σ bond between P and Matoms, while in the case of interaction between N andMatoms, there was only a weak charge transfer between them (nN→n*M or nN→σ*M-P ). (4) The largest negative charge and contribution of metal atom in the HH conformation to HOMO orbital indicated that the HH conformation was the easiest to coordinate to a second metal atom and forma binuclear complex withMas the electron donor.
- DFT(PBE0); NBO; 2-(Diphenylphosphino)pyridine; Organic metal complex; Stability
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Theoretical Study on the Isomers of [M(CO)3(PPh2py)2] (M=Fe, Ru) Complex

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Isomers of [M(CO)₃(PPh₂py)₂] (M=Fe, Ru) Complex