Electron Distribution, Bonding, andJ(Si−H) NMR Coupling Constant in (η5-C5H5)(CO)2MnHSiCl3: The Molecular Orbital View

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.