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Issue 27, 2020
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Probing the potential of metalla-N-heterocyclic carbenes towards activation of enthalpically strong bonds

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Abstract

Density functional theory calculations are employed to explore the reactivity of metalla-N-heterocyclic carbenes (MNHCs) towards activation of a variety of small molecules (H2, NH3, PH3, SiH3Ph and CH4). All the MNHCs considered are found to have a stable singlet ground state and possess suitable electronic properties for their application in small molecule activation. The calculated energy barriers of E–H (E = H, C, N, Si, P) activation for the MNHCs are found to be in agreement with those of the experimentally evaluated cyclic alkyl(amino)carbene (CAAC) and diamidocarbenes (DACs), thereby indicating the activating effect of the incorporation of an ancillary metal center within a cyclic NHC, and highlighting a new, underexplored strategy in achieving difficult bond activations with carbenes.

Graphical abstract: Probing the potential of metalla-N-heterocyclic carbenes towards activation of enthalpically strong bonds

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Supplementary files

Article information


Submitted
14 Apr 2020
Accepted
19 Jun 2020
First published
22 Jun 2020

Dalton Trans., 2020,49, 9505-9515
Article type
Paper

Probing the potential of metalla-N-heterocyclic carbenes towards activation of enthalpically strong bonds

B. Ghosh and A. K. Phukan, Dalton Trans., 2020, 49, 9505
DOI: 10.1039/D0DT01363C

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