ArticleMolecules (Basel, Switzerland)2021
Energetics of Electron Pairs in Electrophilic Aromatic Substitutions.
Article in Molecules (Basel, Switzerland), 2021. 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, 5 citations in OpenAlex.
- Enhancing catalytic efficiency of carbon dots by modulating their Mn doping and chemical structure with metal salts.RSC advances · 2023Article
- A Lewis Acid Stabilized Ketenimine in an Unusual Variant of the Electrophilic Aromatic Substitution.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
Abstract
The interacting quantum atoms approach (IQA) as applied to the electron-pair exhaustive partition of real space induced by the electron localization function (ELF) is used to examine candidate energetic descriptors to rationalize substituent effects in simple electrophilic aromatic substitutions. It is first shown that inductive and mesomeric effects can be recognized from the decay mode of the aromatic valence bond basin populations with the distance to the substituent, and that the fluctuation of the population of adjacent bonds holds also regioselectivity information. With this, the kinetic energy of the electrons in these aromatic basins, as well as their mutual exchange-correlation energies are proposed as suitable energetic indices containing relevant information about substituent effects. We suggest that these descriptors could be used to build future reactive force fields.
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