Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

Eighteen polyolefin catalysts have been calculated using the density functional theory in the BP/DNP level These compounds are classified into five groups with similar stem: effect and different electronic effect The Hirshfeld, Mulliken. and Qat charges and Fukui Indexes of the central metals and HOMO and LUMO engeries of these compounds have been calculated The QEq charge of the central metal and HOMO and LUMO enemies have good correlation with the polymerization activity and can be used to predict polymerization activity of new designed catalysts However. the Hirshfeld and Mulliken charges cannot correctly idled the electronic effect change of the substituents The Fukui index changes indecisively with substituent electronic effect and has inconspicuous correlation with the polymerization activities of these compounds.