Center for Functional Nanomaterials Seminar

Given a set of reagents in a specific reaction environment, does a reaction occur and, if so, what are the products and what is the mechanism? Why this mechanism and these products, rather than some alternative? The first question can be addressed by characterizing the energy and molecular geometries of key species (reactants, products, transition states, reactive intermediates) along the reaction coordinate. Several approaches for characterizing these species will be discussed including methods for: (a) finding transition states and other stationary points on potential energy surfaces when reasonable guesses are available, (b) determining a reaction coordinate based on an initial guess for the reaction path, and (c) searching for a reaction coordinate when no definitive reaction mechanism can be guessed beforehand. The question of why a given reaction coordinate is more favorable than possible alternatives can be addressed by analyzing the changes in electronic structure along the reaction pathway. This requires methods for analyzing molecular electronic structure and the associated chemical reactivity using interpretative tools like atomic populations, the electronic stress tensor, information theory, energy decomposition, and density functional reactivity theory.