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Ethylene-styrene copolymerization with constrained geometry catalysts: A density functional study

AuthorsRamos, Javier ; Muñoz-Escalona, A.; Martínez, S.; Martínez-Salazar, Javier ; Cruz, Víctor
Issue Date7-Feb-2005
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 122: 1-4 (2005)
AbstractA 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.
Description4 pags., 2 figs., 2 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.1845393
Identifiersdoi: 10.1063/1.1845393
issn: 0021-9606
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(CFMAC-IEM) Artículos
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