Density Functional Reactivity Theory: A New Framework for Molecular Structure and Chemical Reactivity
In this talk, we first highlight issues with orbital related theory in predicting molecular reactivity. Conceptual density functional theory is then introduced next, whose strength and weakness are both showcased. The main purpose of this talk is to introduce to the audience a new recent effort to appreciate and entertain molecular reactivity using simple density functionals, which is called the density functional reactivity theory. Examples are followed, including quantifying the steric effect using simple kinetic energy functionals, providing a unified approach to predict electrophilicity, nucleophilicity and regioselectivity, and proposing a completely new understanding about the nature and origin of ortho/para/meta group directing phenomenon for electrophilic aromatic substitution reactions. Future directions of possible developments of this theory are briefly discussed at the end.