INVESTIGADORES
FERREIRA Maria Lujan
artículos
Título:
Molecular orbital studies in the MgCl2-ethyl benzoate-TiCl4 system
Autor/es:
FERREIRA, M.L.; JUAN, A.; CASTELLANI, N.J.; DAMIANI, D.E.
Revista:
Journal of Molecular Catalysis
Editorial:
Elsevier
Referencias:
Año: 1994 vol. 87 p. 137 - 150
ISSN:
0304-5102
Resumen:
A modified extended Hückel method (iconc) which includes core-core repulsion to energy terms was used to characterize the MgCl2/ethyl benzoate (EB) /TiCl4 system by modelling the EB and TiCl4 adsorption on the (100-101) and (110) planes of MgCl2. The results show how the ester modifies the chemical and electronic states of adsorbed TiCl4. The appearance of complexes at the surface, previously stated by FTIR experiments, is supported by our theoretical calculation. The geometrical and structural factors governing the formation of precursors of active sites for propylene polymerization are also modelled. © 1994.
