The importance of chain conformational mobility during 5-exo-cyclizations of C-, N- and O-centred radicals

John C Walton

doi:10.1039/c4ob01419g

The importance of chain conformational mobility during 5-exo-cyclizations of C-, N- and O-centred radicals

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Abstract

The reaction coordinates of an archetypical set of 5-exo cyclizations of C-, N- and O-centred radicals were investigated by computational methods. G4 theory, and DFT with the um062x functional, were able to rationalise counterintuitive factors such as the 'normal' order of rate constants being: N-centred

Original language	English
Pages (from-to)	7983-7992
Number of pages	10
Journal	Organic & Biomolecular Chemistry
Volume	12
Issue number	40
Early online date	21 Aug 2014
DOIs	https://doi.org/10.1039/c4ob01419g
Publication status	Published - 28 Oct 2014

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© 2014. The Royal Society of Chemistry. This is an Accepted Manuscript of an article published in the Organic and Biomolecular Chemistry on 2 Sept 2014, available online: http://pubs.rsc.org/en/Content/ArticleLanding/2014/OB/C4OB01419G#!divAbstract. Systematic or multiple reproduction or distribution to multiple locations via electronic or other means is prohibited.
Accepted author manuscript, 681 KB

Photocatalysis for Organic Synthesis: Photocatalysis for Organic Synthesis
Walton, J. C. (PI) & McBurney, R. T. (Researcher)
EPSRC
1/10/10 → 31/03/14
Project: Standard

Cite this

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abstract = "The reaction coordinates of an archetypical set of 5-exo cyclizations of C-, N- and O-centred radicals were investigated by computational methods. G4 theory, and DFT with the um062x functional, were able to rationalise counterintuitive factors such as the 'normal' order of rate constants being: N-centred ",

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The importance of chain conformational mobility during 5-exo-cyclizations of C-, N- and O-centred radicals

Abstract

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Photocatalysis for Organic Synthesis: Photocatalysis for Organic Synthesis

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