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Center for Nonlinear Studies |
A central goal of chemistry is to predict reactivity. According to density functional theory (DFT), all properties of a chemical system, including reactivity, are determined by the electron charge density. One challenge in DFT is to discover methods to extract properties from p. My work focuses on developments to the extended quantum theory of atoms in molecules (QTAIM) with the goal of structure-property relationships in the gradient vector field of the charge density p. Two topologically defined regions in are p bond bundles and gradient bundles. Bond bundles are large volumes between any pair of bonded atoms that have been used to understand a variety of properties such as stability, susceptibility to nucleophilic substitution, and impact sensitivity of explosive materials. Bond bundles can be decomposed into smaller gradient bundles that provide a higher resolution picture of chemical bonding. The distribution of the kinetic energy density and the electron density in gradient bundles can be used to locate regions of valence electrons and has been found to correlate to bond dissociation energies of small molecules. Current work involves investigating the differential geometry of in order to predict locations most likely to undergo electrophilic and nucleophilic attack.
Host: Enrique Batista