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How Well Can DFT Reproduce Key Interactions in Ziegler–Natta Systems?
Author(s) -
Correa Andrea,
BahriLaleh Naeimeh,
Cavallo Luigi
Publication year - 2013
Publication title -
macromolecular chemistry and physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.57
H-Index - 112
eISSN - 1521-3935
pISSN - 1022-1352
DOI - 10.1002/macp.201300248
Subject(s) - natta , density functional theory , key (lock) , catalysis , materials science , basis (linear algebra) , computational chemistry , polymer science , polymer chemistry , chemistry , mathematics , computer science , organic chemistry , composite material , polymerization , geometry , polymer , computer security
The performance of density functional theory in reproducing some of the main interactions occurring in MgCl 2 ‐supported Ziegler–Natta catalytic systems is assessed. Eight model systems, representatives of key interactions occurring in Ziegler–Natta catalysts, are selected. Fifteen density functionals are tested in combination with two different basis sets, namely, TZVP and cc‐pVTZ. As a general result, we found that the best performances are achieved by the PBEh1PBE hybrid generalized gradient approximation (GGA) functional, but also the cheaper PBEh GGA functional gives rather good results. The failure of the popular B3LYP and BP86 functionals is noticeable.