π–π Catalysis in Carbon Flatland and Beyond – A Computational Investigation into the Catalytic Effect of Graphene and Cyclophanes on Inversion Processes

Asja Angela Kroeger

Research output: ThesisDoctoral Thesis

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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.
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
  • The University of Western Australia
Supervisors/Advisors
  • Karton, Amir, Supervisor
  • Moggach, Stephen, Supervisor
  • Spackman, Mark, Supervisor
Thesis sponsors
Award date20 Jan 2023
DOIs
Publication statusUnpublished - 2022

Embargo information

  • Embargoed from 27/01/2023 to 24/04/2023. Became publicly available on 24/04/2023.

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