@phdthesis{6e6dcc50009c467ba848be8b27f5086d,
title = "π–π Catalysis in Carbon Flatland and Beyond – A Computational Investigation into the Catalytic Effect of Graphene and Cyclophanes on Inversion Processes",
abstract = "Noncovalent interactions are increasingly being employed as catalyst design elements. Unlike their stronger and more directional relatives, noncovalent p-p stacking interactions are less explored for this purpose. Guided by the concepts of transition structure stabilization from transition structure-catalyst shape-complementarity and ground-state destabilization from reactant-catalyst non-complementarity, this thesis computationally explores the potential of p-p interactions to drive catalysis (p-p catalysis). The effect of two different catalyst candidates on proof-of-principle inversion processes, as well as biaryl enantiomerizations of synthetic relevance is examined. Beyond catalysis, p-p stacking interactions are shown to induce planarization in certain cyclooctatetraene derivatives, transforming transition structures into minima.",
keywords = "catalysis, noncovalent interactions, graphene, cyclophanes, π–π stacking, density functional theory, cyclooctatetraene, biaryls",
author = "Kroeger, {Asja Angela}",
year = "2022",
doi = "10.26182/neh9-8895",
language = "English",
school = "The University of Western Australia",
}