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

Walton, John C

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Date

28/10/2014

Author

Walton, John C

Funder

EPSRC

Grant ID

EP/I003479/1

Keywords

QD Chemistry

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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

Citation

Walton , J C 2014 , ' The importance of chain conformational mobility during 5-exo-cyclizations of C-, N- and O-centred radicals ' , Organic & Biomolecular Chemistry , vol. 12 , no. 40 , pp. 7983-7992 . https://doi.org/10.1039/c4ob01419g

Publication

Organic & Biomolecular Chemistry

Status

Peer reviewed

DOI

https://doi.org/10.1039/c4ob01419g

ISSN

1477-0520

Type

Journal article

Rights

© 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.

Description

The author thanks the EPSRC (grant EP/I003479/1) and EaStCHEM for funding.

Collections

University of St Andrews Research

URI

http://hdl.handle.net/10023/7290