Journal
MOLECULAR PHYSICS
Volume 103, Issue 6-8, Pages 995-998Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970412331333546
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It is shown how a fragment approach toward analysing transition states (in terms of strained reactants that interact with each other: the Activation Strain model) provides a way of understanding the relative heights of reaction barriers and how this can be applied to achieving a more rational, fragment-oriented design of catalysts (FDC). The predictive value of the FDC approach is demonstrated in a computational application to Pd-0-catalyzed C-X bond activation. It is shown how and why a model catalyst's stereochemical selectivity can be tuned towards retention or inversion of configuration of the carbon atom in the activated bond simply by omitting or introducing, respectively, anion assistance.
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