QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent

The coordination structure and stability of the CuF species in acetonitrile solution was investigated by QM/MM, molecular dynamics and cluster-continuum methods. Different QM regions were used, such as CuF, CuF(CH3CN)(3) and CuF(CH3CN)(4). The use of the small QM region indicates a good stability of the CuF ion pair towards dissociation, with pentacoordinated Cu(I) in the CuF(CH3CN)(4) species. However, turning 4 acetonitrile molecules in the first solvation shell to the quantum mechanical level in the molecular dynamics simulation leads to the formation of tricoordinated Cu(I) ion, either Cu+(CH3CN)(3) or CuF(CH3CN)(2) species, indicating an easy dissociation of CuF in solution.

Automated summary

The coordination structure and stability of CuF species in acetonitrile solution were investigated using various computational methods, revealing that CuF ion is stable in the CuF(CH3CN)(4) species but prone to dissociation in solution.