Electron Density - Reactivity Correlation through Experimental Quantum Crystallography

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X-ray wavefunction refinement provides a novel approach to the determination of reliable chemical properties through an amalgamation of x-ray diffraction data and ab initio calculations. Detailed knowledge of these properties will greatly improve our understanding of reactivity and selectivity control in chemical processes, two of the most important and challenging questions in chemistry. This project involves the synthesis of hypercoordinated molecules that serve as sterically frozen intermediates along the pathways of nucleophilic substitution reactions. Comparison of their properties with those of textbook compounds will provide a direct link to the classical Lewis notion of bonding and show that the concept of hypervalency is obsolete.