Computational Analysis of Main Group Complexes Containing Cyclopentadienyl-Carbene Ligands

The upcoming research internship will explore how a specific class of ligands incorporating cyclopentadienyl and carbene moieties can stabilize less common, low oxidation states of certain heavier elements like germanium, tin, antimony, and bismuth. This computational study aims to understand the unique bonding and reactivity patterns of these compounds. By simulating these reactions computationally, the project will identify the most promising chemical targets for actual 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 computational investigation of heavier main group compounds and their reactivity with respect to small molecule activation. A secondary objective is to determine the best ligand design for binding specific elements. The project will compare different cyclopentadienyl structures and hydrocarbon linkers attaching these to the carbene moiety, to identify which configurations best stabilize these elements, focusing on predicting how these compounds react with economically important small molecules like hydrogen and nitrogen.

Faculty Supervisor:

Roland Roesler

Student:

Partner:

University of Helsinki

Discipline:

Physics

Sector:

Education

University:

University of Calgary

Program: