The Co-adsorption of tetramethylpiperidine and TiCl4 on beta-MgCl2 - A theoretical study of a Ziegler-Natta pre-catalyst

被引：28

作者：

Ferreira, ML

Castellani, NJ

Damiani, DE

Juan, A

机构：

[1] UNIV NACL SUR, CONICET, PLANTA PILOTO INGN QUIM, RA-8000 BAHIA BLANCA, ARGENTINA

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

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 1997年 / 122卷 / 01期

关键词：

Ziegler-Natta polymerisation; extended Huckel; MgCl2; tetramethylpiperidine; TiCl4; stereospecific site;

D O I：

10.1016/S1381-1169(97)00005-8

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：

An extended Huckel method (ICONC), which includes core-core repulsion energy terms, was used to characterise the MgCl2/2,2,6,6-tetramethylpiperidine (TMPiP)/TiCl4 system by modelling the TMPiP and TiCl4 adsorption on the (100)-(101) and (110) faces of MgCl2. The results show how the amine modifies the chemical and electronic states of adsorbed TiCl4. The appearance of complexes at the surface, previously studied by infrared spectroscopy is supported by our calculation. The geometrical and structural factors governing the formation of precursors of active sites for propylene polymerisation were also studied.

引用

页码：25 / 37

页数：13

共 44 条

[1]

ALBIZZATI E, 1984, MAKROMOL CHEM-RAPID, V5, P673

[2]

BARBE DC, 1987, ADV POLYM SCI, V81, P25

[3]

BARBE DC, 1987, ADV POLYM SCI, V81, P65

[4] METALLO-ORGANIC COMPOUNDS CONTAINING METAL-NITROGEN BONDS .6. INFRARED AND NUCLEAR MAGNETIC RESONANCE OF DIALKYLAMIDO-DERIVATIVES OF TITANIUM VANADIUM ZIRCONIUM NIOBIUM HAFNIUM TANTALUM AND THORIUM [J].