The density functional theory has been utilized to study a series of model compounds of the first intermediates in CO/p-methylstyrene copolymerization reactions catalyzed by Pd(II) complexes, bearing aryl R-diimine achiral ligands. The results of the computation are correlated with the microstructure of the resulting polyketones ranging from atactic to stereoblock isotactic, depending on the substituents on the aryls.
Mechanism for Stereoblock Isotactic CO/Styrene Copolymerization Promoted by Aryl alpha -Diimine Pd(II) Catalysts: A DFT study / C. Carfagna; G. Gatti; P. Paoli; P. Rossi. - In: ORGANOMETALLICS. - ISSN 0276-7333. - STAMPA. - 28:(2009), pp. 3212-3217. [10.1021/om8011322]
Mechanism for Stereoblock Isotactic CO/Styrene Copolymerization Promoted by Aryl alpha -Diimine Pd(II) Catalysts: A DFT study
PAOLI, PAOLA;ROSSI, PATRIZIA
2009
Abstract
The density functional theory has been utilized to study a series of model compounds of the first intermediates in CO/p-methylstyrene copolymerization reactions catalyzed by Pd(II) complexes, bearing aryl R-diimine achiral ligands. The results of the computation are correlated with the microstructure of the resulting polyketones ranging from atactic to stereoblock isotactic, depending on the substituents on the aryls.
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