AI Article Synopsis
- - The study examined the electronic structures and reactivity of two copper complexes, [Cu(CF)] and [Cu(CF)(CH)], using advanced computational methods.
- - It was discovered that the Cu-C bonds in these complexes act as charge shift bonds.
- - Importantly, electrostatic interactions hinder the formation of a C-C bond in [Cu(CF)], but facilitate it in [Cu(CF)(CH)], revealing critical insights for designing reactions involving copper in bond formation.
Article Abstract
The electronic structures and contrasting reactivity of [Cu(CF)] and [Cu(CF)(CH)] were probed using coupled cluster and valence bond calculations. The Cu-C bonds in these complexes were found to be charge shift bonds. A key finding is that electrostatics likely prevent [Cu(CF)] from accessing a productive transition state for C-C bond formation while promote one for [Cu(CF)(CH)]. These results therefore highlight essential design criteria for Cu-mediated C-C/C-heteroatom bond formation.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10173383 | PMC |
| http://dx.doi.org/10.1039/d2cc05865k | DOI Listing |
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