How Thermodynamic, Electronic, and Steric Factors Influence Mesitylcopper Oligomers.

ABSTRACT: Mesitylcopper (CuMes) is a highly versatile organocopper reagent used in both organic and inorganic syntheses. It has previously been shown that CuMes exists as a tetrameric or pentameric cyclic oligomer [CuMes]_n (n = 4, 5), both in solution and in the solid state. The bonding arrangement between the [CuMes] units has qualitatively been described as localized three-center two-electron (3c-2e) bonds. However, the electronic, structural, and thermodynamic forces driving this aggregation are still not well understood. For this reason, we employed density functional theory (DFT) calculations to study mesitylcopper as a monomeric [CuMes] unit and [CuMes]_n oligomers with n = 2 to n = 7. We found that there is a strong electronic driving fo

SUBMITTER: Le DPN 

PROVIDER: S-EPMC12598852 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature