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首页> 美国政府科技报告 >Reductive Elimination of H-H, H-CH3, and CH3-CH3 from Bis(Phosphine)Platinum(II), - Palladium(II), and -Nickel(II) Complexes: A Theoretical Study Using the SCF-X alpha-SW Method
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Reductive Elimination of H-H, H-CH3, and CH3-CH3 from Bis(Phosphine)Platinum(II), - Palladium(II), and -Nickel(II) Complexes: A Theoretical Study Using the SCF-X alpha-SW Method

机译：从双（膦）铂（II）， - 钯（II）和-Nickel（II）配合物中还原消除H-H，H-CH3和CH3-CH3：使用sCF-Xα-sW方法的理论研究

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Self-consistent-field X alpha scattered-wave (SCF-Xalpha-SW) calculations have been carried out for two series of organometallic complexes (L = H3P: L2PtH2, L2Pt(H)CH3, and L2Pt(CH3)2; L2Ni(CH3)2, L2Pd(CH3)2, and L2Pt(CH3)2. These calculations suggest a correlation between the relative rates of reductive elimination (L2MXY yields L2M + XY) and the molecular orbital character of the starting complexes: those compounds which eliminate XY relatively rapidly have occupied molecular orbitals with pronounced M-X(Y) antibonding character those which eliminate XY slowly have only vacant M-X(Y) antibonding orbitals. No single orbital (HOMO or other) dominates the M-X(Y) bonding in thses complexes: bonding and antibonding character is distributed among several of the valence orbitals. We propose a simple model to correlate the occupancy of antibonding M-X(Y) orbitals and rates of reductive elimination with the relative electronegativities of M and X(Y). The limitations of this model, and alternates to it, are described briefly. (Author)

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