Molecular Orbital Calculations for Transition Metal Complexes

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In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Fenske will study the factors affecting nuclear magnetic resonance chemical shifts in organometallic complexes. The results will assist in the interpretation of the spectra with regard to assignment of structure and identification of reaction pathways. A chemical shift expression will be developed which shows correlation with paramagnetic contributions. Boron studies range over a series of compounds from simple borohydrides to large metallaboranes. The phosphorus studies will include the 3d orbitals and consider the strong sigma donor ability of phosphorus containing ligands. Orbital contributions to the paramagnetic term are to be correlated with low lying virtual orbitals localized on the magnetic center.