This award will support collaborative research between Dr. Kenneth Caulton and colleagues at Indiana University, Bloomington, and Dr. Odile Eisenstein, Laboratory for Theoretical Chemistry, University of Paris-Sud. The project will combine the strengths of the Paris laboratory, which has a long tradition in applied semi-empirical quantum chemistry, with the experience of the Indiana group in experimental and rigorous quantum chemistry. A joint program of theoretical analysis of on-going experimental inorganic and organometallic chemistry will be carried out. The theory will be on two levels: one, a semi-empirical procedure which employs molecular symmetry and atomic parameters (properties) of intuitive transparency to experimental chemists, and a second which is more rigorous and more general. The specific topics to be investigated cover a broad range of fundamentally significant themes in inorganic and organometallic chemistry: reagents for organic synthesis, molecular hydrogen as a ligand, hydrogenation and coupling of olefinic ligands, and the structure and dynamics of bridged multimetal compounds. Sophisticated "ab initio" calculations will be used to probe experimental data where subtle influences are suspected to be controlling, as well as to test the reliability of the semi-empirical molecular orbital methods.
