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Updated: Jun 3, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Wheland intermediates: an ab initio valence bond study.

Mélodie Hadzic¹, Benoît Braïda, François Volatron

¹UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, case courrier 137, 4, place Jussieu, F-75252 Paris Cedex 05, France.

Organic Letters

|March 23, 2011

Summary

High-level valence bond calculations reveal significant π-donation in electrophilic aromatic substitution for NH2 and Cl substituents, even in meta positions. This challenges traditional models by considering five fundamental valence bond structures.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Area of Science:

Quantum Chemistry
Organic Chemistry
Computational Chemistry

Background:

The resonance model traditionally explains electrophilic attacks on substituted aromatic rings.
Existing models may oversimplify the electronic interactions involved.

Purpose of the Study:

To re-evaluate the traditional resonance model for electrophilic aromatic substitution.
To investigate the π-donation effects of various substituents (NH2, Cl, NO2) using advanced computational methods.

Main Methods:

High-level valence bond (VB) calculations were employed.
Analysis focused on fundamental VB structures contributing to resonance.

Main Results:

Significant π-donation was observed for NH2 and Cl substituents, extending to meta isomers.
A weaker π-donation was noted for Cl compared to NH2.
No substantial π-effect was found for the NO2 group, contrary to common assumptions.

Conclusions:

The study suggests that five fundamental VB structures, not three, are necessary to explain observed π-donation effects.
Findings challenge the traditional resonance model, particularly for meta substitution.
The electronic behavior of NO2 substituents requires further nuanced understanding.