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An aromaticity scale based on the topological analysis of the electron localization function including σ and π contributions
(2005)
In this work, the average bifurcation value of the electron localization function (ELF)
of both σ (ELFσ) and π (ELFπ) contributions was used to construct an aromaticity scale for
chemical compounds. We have validated the ...
Double aromaticity of the B40 fullerene: Induced magnetic field analysis of π and σ delocalization in the boron cavernous structure
(Royal Society of Chemistry, 2019)
Searching for double σ- And π-aromaticity in borazine derivatives
(Royal Society of Chemistry, 2020-08)
Inspired by the double-aromatic (σ and π) C6H3+, C6I62+, and C6(SePh)62+ ring-shaped compounds, herein we theoretically study their borazine derivative analogues. The systems studied are the cation and dications with ...
Electron localization function as a measure of electron delocalization and aromaticity
(2011)
The Electron Localization Function (ELF) has played in the last time an important role in understanding the special characteristics of the chemical bond. The chemical interpretation of the ELF as an indicator of the regions ...
σ-Holes promote the concertedness in nucleophilic aromatic substitution reactions of nitroarenes
(Royal Society of Chemistry, 2019)
The mechanism of the SNAr reactions between 1-halo-2,4-dinitrobenzenes and amines was revisited by means of DFT calculations. Remarkably and contrary to the traditional text-book perspective, the dehalogenation of ...