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

PATRICIA GABRIELA, BELELLI; DANIEL EDUARDO, DAMIANI; NORBERTO JORGE, CASTELLANI; BELELLI, PATRICIA GABRIELA

CHEMICAL PHYSICS LETTERS

Elsevier

Año: 2005 vol. 401 p. 515 - 521

0009-2614

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. The 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.