TY  - JOUR
AU  - Meier, R.
AU  - Koglin, E.
TI  - Structure and reactivity of aluminium amidinates in olefin polymerization
JO  - Computational materials science
VL  - 27
SN  - 0927-0256
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - PreJuSER-32649
SP  - 133 - 137
PY  - 2003
N1  - Record converted from VDB: 12.11.2012
AB  - Using density functional theory calculations we have studied ethylene polymerisation activity of experimentally studied aluminium amidinate homogeneous catalysts. We confirm an earlier picture for the amidinates that finite temperature effects need to be considered to rationalize catalytic activity. Static calculations do not provide any explanation for the experimentally observed activity. The tendency to form dinuclear complexes of various kinds makes this class of species rich in chemistry. The inadequacy of quantum calculations to provide accurate barriers for beta-hydrogen transfer for the real experimental systems, however, renders these systems also as computationally difficult and a challenge for future studies. (C) 2002 Elsevier Science B.V. All rights reserved.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000181656700023
DO  - DOI:10.1016/S0927-0256(02)00437-8
UR  - https://juser.fz-juelich.de/record/32649
ER  -