INVESTIGADORES
BRANDA Maria Marta
artículos
Título:
DFT studies of Zirconocene/MAO interaction
Autor/es:
P.G. BELELLI; M.M. BRANDA; N.J. CASTELLANI
Revista:
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
Editorial:
Elsevier
Referencias:
Año: 2003 vol. 192 p. 9 - 24
ISSN:
1381-1169
Resumen:
A theoretical study of Cp2ZrCl2/MAO system is presented based on Density Functional Theory (DFT) calculations performed
with gaussian basis-sets. The MAO cocatalyst was modeled as a small finite section of the most probably species
in solution. The geometry of the cationcounterion forming the ionic-pair active site was fully optimized and its electronic
structure was examined in terms of the Natural Bond Orbital (NBO) population analysis. In this way the ionic-pair interaction
can be related to the electronic charge changes around the zirconium cation. The results indicate the formation of a
stable ionic-pair and the redistribution of charge in the cation complex and counterion. The latter was concluded by mapping
the charge density difference. The Laplacian of charge density confirm the ionic interaction of the metallocene/MAO
system.2ZrCl2/MAO system is presented based on Density Functional Theory (DFT) calculations performed
with gaussian basis-sets. The MAO cocatalyst was modeled as a small finite section of the most probably species
in solution. The geometry of the cationcounterion forming the ionic-pair active site was fully optimized and its electronic
structure was examined in terms of the Natural Bond Orbital (NBO) population analysis. In this way the ionic-pair interaction
can be related to the electronic charge changes around the zirconium cation. The results indicate the formation of a
stable ionic-pair and the redistribution of charge in the cation complex and counterion. The latter was concluded by mapping
the charge density difference. The Laplacian of charge density confirm the ionic interaction of the metallocene/MAO
system.