The importance of chain conformational mobility during 5-exo-cyclizations of C-, N- and O-centred radicals
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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
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 . DOI: 10.1039/c4ob01419g
Organic & Biomolecular Chemistry
© 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.
DescriptionThe author thanks the EPSRC (grant EP/I003479/1) and EaStCHEM for funding.
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