ArticleJournal of molecular modeling2018
Global and local charge transfer in electron donor-acceptor complexes.
Article in Journal of molecular modeling, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Optimization of fluorinated phenyl azides as universal photocrosslinkers for semiconducting polymers.Nature communications · 2024Article
- New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor.Journal of molecular modeling · 2019Article
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Authors and funding
3 authors.
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Abstract
The formation of electron donor-acceptor complexes is studied with global and local charge transfer partitionings. The 1-parabola model is applied to the bromination reaction of alkenes and the correlations found between the global and local charge transferred with the transition energy of the charge transfer bands and the kinetic rate constants indicate that the nucleophilic attack of alkenes to bromine is the electronic process controlling the reactivity in the formation of the electron donor-acceptor complexes in this reaction. The 2-parabolas model is used in studying the nitrosation of aromatic compounds where colorful electron donor-acceptor complexes are formed. In this case, and like previous applications of the 2-parabolas model, the consistent usage of the model mandates the explicit consideration of reaction conditions in preparing the reactants to have a direction of electron transfer that is consistent with the chemical potential differences. For the nitrosation reaction this implies considering the nitrosonium cation as the charge acceptor. Both applications support that the charge transferred predicted from chemical reactivity models can be used as a scale to measure the nucleophilicity in reactivity trends. Graphical Abstract ᅟ.
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