scholarly journals Nucleophilicity Index Based on Atomic Natural Orbitals

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Dariusz W. Szczepanik ◽  
Janusz Mrozek
Keyword(s):  
Electrophilic Aromatic Substitution ◽  
Benzene Derivatives ◽  
Aromatic Substitution ◽  
Simple Method ◽  
Natural Orbitals ◽  
Atomic Natural Orbitals ◽  
Atomic Populations

A simple method of evaluating a semilocal (regional) nucleophilicity is introduced. The concept involves use of the natural orbitals for atomic populations to identify the most “reactive population” of electrons on particular atom in molecule. The results of test calculations considering the regioselectivity problem in electrophilic aromatic substitution to the benzene derivatives are presented and briefly discussed.

Unveiling the Regioselectivity in Electrophilic Aromatic Substitution Reactions of Deactivated Benzenes through Molecular Electron Density Theory

2021 ◽  
Author(s):  
Luis R. Domingo ◽  
Mar Ríos-Gutiérrez ◽  
María José Aurell
Keyword(s):  
Electron Density ◽  
Electrophilic Aromatic Substitution ◽  
Benzene Derivatives ◽  
Aromatic Substitution ◽  
Substitution Reactions ◽  
Molecular Electron ◽  
Molecular Electron Density Theory

The origin of the meta regioselectivity in electrophilic aromatic substitution (EAS) reactions of deactivated benzene derivatives is herein analysed through Molecular Electron Density Theory (MEDT). To this end, the EAS...

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