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- W2103603103 abstract "Translating local electro/nucleophilicities into the language of reactive sites is an appealing theoretical challenge that could be conducive to strengthen the collaborative dialogue between experimentalists and quantum chemists. The usual schemes for such condensation, relying on atomic charges, may however lead to important information loss, due to a sometimes inappropriate averaging of the reactivity anisotropy. In this article, we present instead an approach based on the dual descriptor Δ f , which aims at partitioning real space into nonoverlapping reactive domains that feature a constant Δ f sign. This strategy enables not only to identify the nucleo/electrophilic regions inside a molecule but also to quantify meaningful properties (mean value, volume, electron population…). Its interest is then illustrated on two specific chemical problems: the measure of σ‐holes in the context of halogen bonds, and of the electrophilicity of organic carbocations, casting the light on the versatility of this method. © 2015 Wiley Periodicals, Inc." @default.
- W2103603103 created "2016-06-24" @default.
- W2103603103 creator A5032960415 @default.
- W2103603103 creator A5037698489 @default.
- W2103603103 creator A5038664509 @default.
- W2103603103 date "2015-02-03" @default.
- W2103603103 modified "2023-10-18" @default.
- W2103603103 title "Quantifying electro/nucleophilicity by partitioning the dual descriptor" @default.
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- W2103603103 doi "https://doi.org/10.1002/jcc.23840" @default.
- W2103603103 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25649932" @default.
- W2103603103 hasPublicationYear "2015" @default.
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