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Thesis

Optimizing selectivity in heterocycle C-H functionalization through computational design

Abstract:

This thesis describes the application of quantum chemical methods to understand Pdcatalyzed C-H activation of aromatic and heteroaromatic molecules, with a view to establishing the factors that enable predictions of site-selectivity to be made. The first chapter introduces palladium catalyzed C-C bond formation and the synthetic field of direct (C-H/C-X) and oxidative cross-couplings (C-H/C-H), the postulated mechanisms of C-H activation, and the theoretical background to the project....

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Division:
MPLS
Department:
History Faculty
Sub department:
Archaeology Research Lab
Role:
Author

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Role:
Supervisor
Engineering & Physical Sciences Research Council More from this funder
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford
UUID:
uuid:47ef06ba-b309-40e0-bbec-0539daaa7dbe
Deposit date:
2016-02-24

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