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À propos de : Electron Distribution, Bonding, and J(Si−H) NMRCoupling Constant in (η5-C5H5)(CO)2MnHSiCl3: The Molecular Orbital View        

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  • Electron Distribution, Bonding, and J(Si−H) NMRCoupling Constant in (η5-C5H5)(CO)2MnHSiCl3: The Molecular Orbital View
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  • Density functional calculations with extended Slater-type basis sets show that the NMR J(Si−H) coupling constant in (η5-C5H5)(CO)2MnHSiCl3 is dominated by contributions, of opposite sign, from two molecular orbitals. The Mn−Si and Mn−H bonds are substantially localized, and only a small percentage of the Si−H interaction present in HSiCl3 remains after oxidative addition to the metal complex, in agreement with conclusions from previous photoelectron and frontier orbital analysis.
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