TY  - JOUR
AU  - Meier, R.
AU  - Koglin, E.
TI  - On Ethylene Polymerisation with Aluminium and Scandium Complexes: DFT and Post-HF Calculations
JO  - Macromolecular theory and simulations
VL  - 13
SN  - 1022-1344
CY  - Weinheim
PB  - Wiley-VCH
M1  - PreJuSER-41228
SP  - 133 - 139
PY  - 2004
N1  - Record converted from VDB: 12.11.2012
AB  - The performance of Density Functional Theory (DFT) methods in predicting ethylene polymerisation and/or oligomerisation activity in selected aluminium and scandium based complexes was studied using both DFT and post-Hartree-Fock CCSD(T) calculations. Whereas previous reports have drawn attention to the underestimation of the barrier for the beta-hydrogen termination process for a few aluminium based species, we found that the same holds for the corresponding scandium complexes. New, however, is the observation that apart from underestimating the energy barrier connected to beta-hydrogen termination, the insertion of ethylene is also several underestimated by the DFT methods applied compared to post-Hartree-Fock calculations up to the CCSD(T) level.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000220056800003
DO  - DOI:10.1002/mats.200300007
UR  - https://juser.fz-juelich.de/record/41228
ER  -