Issue 27, 2020
From the journal:

Dalton Transactions

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

Bijoy Ghosha  and  Ashwini K. Phukan ORCID logo *a  

* Corresponding authors

a Department of Chemical Sciences, Tezpur University, Napaam 784028, Assam, India
E-mail: ashwini@tezu.ernet.in

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

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/D0DT01363C
Article type
Paper
Submitted
14 Apr 2020
Accepted
19 Jun 2020
First published
22 Jun 2020

Dalton Trans., 2020,49, 9505-9515

Permissions

Request permissions

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements