Exotic oxidation reactions of unsaturated rings

Exotic oxidation reactions of unsaturated rings

Context and Objectives

C5 and C6 membered rings such as cyclopentadiene and benzene seem to share a peculiar oxidation reactivity that involves O2 addition and subsequent ring insertion. The kinetics of this reaction often controls the product distribution in combustion conditions and therefore the competition between the decomposition and the growth to large aromatics and soot. The aim of this thesis Is to investigate peculiar theoretical aspects of the kinetics of this reaction class and to compare the 5- and 6-membered ring systems as well as the impact of new findings on kinetic simulations of Ideal reactors.

Methods and Tools

Quantum chemical calculations for theoretical investigations. OpenSMOKE++ for kinetic simulations. 

*Preferred: ‘R&D for industrial applications’ M.Sc. track students, or students who have attended an elective course of molecular modelling.