首页|QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent
QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent
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NSTL
Elsevier
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.
NSTL
Elsevier
