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American Chemical Society, Journal of the American Chemical Society, 36(135), p. 13338-13341, 2013

DOI: 10.1021/ja408589p

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Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes

Journal article published in 2013 by Benjamin M. Day ORCID, Thomas Pugh ORCID, Daniel Hendriks, C. Fonseca Guerra, David J. Evans, F. Matthias Bickelhaupt, F. Matthias Bickelhaupt, Richard A. Layfield ORCID, T. Pugh D Hendriks C Fonseca Guerra D J. Evans F M. Bickelhaupt R A. Layfield B. M. Day
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This paper is available in a repository.

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Abstract

The 'normal' three-coordinate iron-NHC complex [(IPr)Fe(N'')2] (N'' = N(SiMe3)2) rearranges to its abnormal NHC analogue [(aIPr)Fe(N'')2] (6) on heating, providing a rare abnormal iron-aNHC complex, and the first such three-coordinate complex. The tert-butyl-substituted complex [(ItBu)Fe(N'')2] (4) undergoes a thermal decomposition that has not previously been observed in iron-NHC chemistry, resulting in the bis(imidazole) complex [(tBuIm)2Fe(N'')2] (7). A mechanism that involves consecutive C-H and C-N activation is proposed to account for the formation of 7.