A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2515-1
Abstract: Chemical reactivity properties such as regioselectivity, electrophilicity and nucleophilicity are important chemical concepts, yet their understanding and quantification are still far from being accomplished. Applying density functional theory (DFT) to appreciate these properties is one… read more here.
Keywords: hirshfeld charge; regioselectivity electrophilicity; electrophilicity; electrophilicity nucleophilicity ... See more keywords
Hafnium vs. Zirconium, the Perpetual Battle for Supremacy in Catalytic Olefin Polymerization: A Simple Matter of Electrophilicity?
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DOI: 10.3390/polym13162621
Abstract: The performance of C2-symmetric ansa-hafnocene catalysts for isotactic polypropylene typically deteriorates at increasing temperature much faster than that of their zirconium analogues. Herein, we analyze in detail a set of five Hf/Zr metallocene pairs—including some… read more here.
Keywords: polymerization; hafnium zirconium; electrophilicity; perpetual battle ... See more keywords