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• W2024422422 abstract "Silyl-bridged dinuclear palladium(I) and platinum(I) complexes with the composition M2(SiH3)2(PH3)2 (M = Pd or Pt) were theoretically investigated with DFT, MP2 to MP4(SDQ), and CCSD(T) methods. These complexes are more stable than two M(PH3)(SiH3) complexes by 80.6 kcal/mol for M = Pd and 105.6 kcal/mol for M = Pt, where the values calculated with the CCSD(T) method are given hereafter. Although this complex is understood to take the silyl-bridged form in a formal sense, the NMR chemical shifts of Si and H atoms and the Laplacian of electron density indicate that the electronic structure of the SiH3 group somewhat shifts toward that of the silylene + hydride groups and the agostic interaction is responsible for this interesting electronic structure. These complexes are represented as M2(μ-η2-H···SiH2)2(PH3)2, in which the formula of H···SiH2 indicates that this group is not a pure silyl group but possesses the characteristics of the hydride and μ-silylene groups to a considerable extent. The planar geometry of this compound comes from the presence of the three-center two-electron (3c-2e) interaction between the silyl sp3 orbital and the M−M moiety, while these complexes become nonplanar in the absence of the 3c-2e interaction. The agostic interaction between the Si−H bond and the M center contributes to the stabilization energies of 8.0 and 17.3 kcal/mol for M = Pd and Pt, respectively. The stronger agostic interaction and the larger stabilization energy of Pt2(μ-η2-H···SiH2)2(PH3)2 than those of the Pd analogue result from the fact that the d orbital of Pt expands more than that of Pd." @default.
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• W2024422422 date "2005-07-09" @default.
• W2024422422 modified "2023-10-18" @default.
• W2024422422 title "Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M₂(μ-η²-H···SiH₂)₂(PH₃)₂ (M = Pd or Pt). New Insight into the Bonding Nature" @default.
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• W2024422422 doi "https://doi.org/10.1021/om050292i" @default.
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