Molecular Topological Features of Catalytic Reactions

This research targets the apparent contradiction between quantum mechanics (wherein molecules are composed of electrons and nuclei) and the language of chemistry (wherein molecules are composed of atoms and bonds) by developing topological tools for describing the output of quantum mechanics computations in chemical language. Specifically, the topology of various descriptors based on the molecular electron density will be studied, and the changes in topology will be correlated to the changes in molecular structure that accompany multistep catalytic reactions. The focus is on reactions catalyzed by complexes of first-row transition metals with noninnocent ligands because these complexes are especially difficult to model with traditional methods. By understanding how these complexes catalyze reactions, we can design ligands that improve their performance, so that these catalysts based on earth-abundant elements can replace toxic, and expensive, catalysts based on rare earth elements that are currently used in the chemical industry.

Faculty Supervisor:

Paul Ayers

Student:

Partner:

Université Pierre et Marie Curie

Discipline:

Physics

Sector:

Education

University:

McMaster University

Program: