Energetics of Electron Pairs in Electrophilic Aromatic Substitutions

Energetics of Electron Pairs in Electrophilic Aromatic Substitutions

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...

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Bibliographic Details
Main Authors: Julen Munárriz, Miguel Gallegos, Julia Contreras-García, Ángel Martín Pendás
Format: Article
Language:English
Published: MDPI AG 2021-01-01
Series:Molecules
Subjects:
chemical bonding in real space
bond charge model
interacting quantum atoms
electron localization function
Online Access:https://www.mdpi.com/1420-3049/26/2/513

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https://www.mdpi.com/1420-3049/26/2/513

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