title: Ethylene-styrene copolymerization with constrained geometry catalysts: a density functional study.
abstract: A density functional theory (DFT) study of the ethylene-styrene copolymerization process with titanium-based constrained geometry catalyst (CGC) is presented. To establish the difference between simplified CGC or real CGC models, i.e., considering all ligands of the catalyst, we have performed calculations for ethylene and styrene insertions in both models. Thus, we have used two different DFT functional, BP86 and B3L YP along with two basis set, LANL 2DZ (without polarization functions) and DZVP (including polarization functions). We have noted certain differences between theoretical results published by other authors and our theoretical and experimental data.
authors.affiliation: Departamento de Física Macromolecular, Instituto de Estructura de la Materia, CSIC, Serrano 113bis, 28006 Madrid, Spain.
authors.forename: Javier
authors.initials: J
authors.lastname: Ramos
authors.forename: Antonio
authors.initials: A
authors.lastname: Muñoz-Escalona
authors.forename: Sonia
authors.initials: S
authors.lastname: Martínez
authors.forename: Javier
authors.initials: J
authors.lastname: Martínez-Salazar
authors.forename: Victor
authors.initials: V
authors.lastname: Cruz