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Theoretical investigation of hydride insertion into N-heterocyclic carbenes containing N, P, C, O and S heteroatoms.

08:00 EDT 26th September 2018 | BioPortfolio

Summary of "Theoretical investigation of hydride insertion into N-heterocyclic carbenes containing N, P, C, O and S heteroatoms."

The endocyclic ring expansion of N-heterocyclic carbene (NHC) rings containing one N atom and one P, N, C, O or S heteroatoms has been investigated in a computational study. Ring expansion was determined to follow a common pathway, leading to a final expanded six-membered ring that was predicted to be thermodynamically stable for all heterocycles. However, reactivity is driven by kinetics with ring-expansion reactivity not expected for the P/NHC and C/NHC (cAAC) containing heterocycles due to large barriers for ring-expansion. In contrast, ring expansion is predicted to be feasible for N-heterocyclic carbenes containing an O (O/NHC) or S (S/NHC) heteroatom, with insertion into the O-C and S-C bond favoured over insertion into the N-C bond, respectively.

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This article was published in the following journal.

Name: Chemistry, an Asian journal
ISSN: 1861-471X
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