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- W2049946181 abstract "The PdCl2 complexes 1−3 (1, dichloro{1-{(R)-1-[(S)-2-(diphenylphosphino-κP)ferrocenyl]ethyl}-3,5-dimethyl-1H-pyrazole-κN}palladium; 2, dichloro{1-{(R)-1-[(S)-2-(diphenylphosphino-κP)ferrocenyl]ethyl}-3-phenyl-5-methyl-1H-pyrazole-κN}palladium; 3, dichloro{1-{(R)-1-[(S)-2-(diphenylphosphino-κP)ferrocenyl]ethyl}-3-(2,4,6-trimethylphenyl)-1H-pyrazole-κN}palladium), previously used as catalyst precursors in the asymmetric hydrosilylation of olefins, were found to react with an excess of HSiCl3 in CH2Cl2 to afford the corresponding bis(trichlorosilyl) derivatives 4−6, respectively. Two of the new complexes (5 and 6) were characterized by X-ray crystallography and revealed unusual structural properties. A severe deviation from the ideal square-planar geometry was observed, as well as extremely elongated Pd−P bonds (Pd−P = 2.4559(16) Å for 5 and 2.504(2) Å for 6). The nature of the uncommon structural features observed in the bis(trichlorosilyl) derivatives has been explored with density functional theory calculations and the combined quantum mechanics/molecular mechanics (QM/MM) method. Using the combined QM/MM approach a systematic series of model systems have been constructed in which the steric and electronic influences of the substituent groups were selectively removed or altered. The technique has allowed the exact nature of the geometric distortions to be pinpointed." @default.
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- W2049946181 date "2000-04-29" @default.
- W2049946181 modified "2023-10-03" @default.
- W2049946181 title "Chiral Palladium(II)−Bis(trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM/MM Computational Studies" @default.
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- W2049946181 doi "https://doi.org/10.1021/om000130g" @default.
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