MOLECULAR-ORBITAL STUDIES IN THE MGCL2-ETHYL BENZOATE-TICL4 SYSTEM

被引：10

作者：

FERREIRA, ML

JUAN, A

CASTELLANI, NJ

DAMIANI, DE

机构：

[1] UNS,CONICET,12 DE OCTUBRE 1842,RA-8000 BAHIA BLANCA,ARGENTINA

[2] UNIV NACL SUR,DEPT FIS,RA-8000 BAHIA BLANCA,ARGENTINA

来源：

JOURNAL OF MOLECULAR CATALYSIS | 1994年 / 87卷 / 2-3期

关键词：

ETHYL BENZOATE; EXTENDED HUCKEL CALCULATIONS; MAGNESIUM; POLYMERIZATIONS; STEREOSPECIFIC SITES; SUPPORTED CATALYSTS; TITANIUM; ZIEGLER-NATTA CATALYSTS;

D O I：

10.1016/0304-5102(93)E0243-A

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A modified extended Huckel 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.

引用

页码：137 / 150

页数：14

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