Semiempirical study of metallocenes adsorption on β-MgCl2

This work analyzes the adsorption of four metallocenes with different symmetry on two planes of β-MgCl2: the (100) and the (110). The selected metallocenes are Cp2ZrCl2, Ind2ZrCl2, EtInd2ZrCl2 and Me2SiInd2ZrCl2. The results of the calculations allow us to speculate that the chiral ansa metallocenes bridged with C2H4 could have chemical interaction with certain faces of the MgCl2 surface during the stage of adsorption and subsequent precursors treatment, while the interaction of the others with the surface generates stable species depending on the surface geometry.