Chemical Bonding and Reactivity in Extended Systems and Molecules

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Roald Hoffmann of Cornell University is supported by the Theoretical and Computational Chemistry Program to pursue theoretical studies of chemical bonding and reactivity in extended systems. The main intent of this research is to develop qualitative explanations of electronic structure, bonding, and reactivity in a variety of chemical systems using extended Huckel theory and density functional theory. Applications include electron-rich intermetallics, metal-chalcogen bonding, polymer adhesion to aluminum oxide surfaces, and hypothetical ceramic structures.Computational chemistry is at the stage where it is possible to attain predictive chemical accuracy for medium-sized molecules. Nevertheless, there remains a need for deeper understanding of the chemical principles responsible for the structure, energetics, and reactivity of molecules. The classification of new species and materials with unusual physical and chemical properties relies on these principles, namely electrostatics, electronegativity, and orbitals.