DFT theoretical studies of UV-Vis spectra and solvent effects in olefin polymerization catalysts

DFT theoretical studies of UV-Vis spectra and solvent effects on Cp2ZrCl2/MAO metallocenic system were performed. The excitation energies have been predicted using the time-dependent density functional theory. Calculations of solvation energies, in the dissociative reaction of metallocenic ion-pair, were performed using two approaches of the self-consistent reaction field theory. One is the Onsager model, with a simple spherical cavity, and the other is a polarized continuum solvation model with overlapping spheres. Results are consistent with experiments previously reported.