A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge
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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