Density functional theory (DFT) assessment of new ligand designs for catalytic olefin polymerization – depolymerization

The upcoming research internship will explore hypothetical molecules derived from pyridine, which could be integrated in ligands for olefin polymerization and, potentially, depolymerization. Olefin polymerization is a catalytic process by which polyethylene and polypropylene are manufactured using catalysts incorporating unique ligand frameworks. This computational study aims to 1) determine the best ligand design for molecules derived from pyridine, 2) understand the properties of the proposed hypothetical molecules, such as structure and reactivity, and 3) determine the ability of these molecules to bind to metals. All of these properties will also be compared to the reference ligand, the ubiquitous pyridine. By simulating these reactions computationally via Density Functional Theory (DFT), the project will identify the most promising targets for later laboratory synthesis, thus saving time, reducing costs, and minimizing environmental impact. The primary goal of this project is to train the intern in computational chemistry, a crucial skill that enhances other chemistry disciplines. The intern will learn and apply computational techniques within the Vasko group at the University of Helsinki, which has extensive expertise with the investigation of main group compounds using quantum methods, and will assess the feasibility of the proposed molecules as components in ancillary ligands for olefin polymerization.

Faculty Supervisor:

Roland Roesler

Student:

Partner:

University of Helsinki

Discipline:

Physics

Sector:

Education

University:

University of Calgary

Program: