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
Nucleophilicity Prediction Using Graph Neural Networks
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DOI: 10.1021/acs.jcim.2c00696
Abstract: The quantitative description between chemical reaction rates and nucleophilicity parameters plays a crucial role in organic chemistry. In this regard, the formula proposed by Mayr et al. and the constructed reactivity database are important representatives.… read more here.
Keywords: information; neural networks; nucleophilicity; prediction ... See more keywords
An alkyl-substituted aluminium anion with strong basicity and nucleophilicity
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DOI: 10.1038/s41557-019-0365-z
Abstract: Aluminium anions with an unoccupied orbital are generally considered as highly difficult synthetic targets, as aluminium is the most electropositive element in the p block. Stabilizing effects from two nitrogen substituents and/or the coordination of… read more here.
Keywords: anion; alkyl substituted; aluminium; strong basicity ... See more keywords