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Related Experiment Video

Updated: Sep 11, 2025

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Molecular building-blocks for anion-π interactions.

Élise Antonetti¹, Yoann Cotelle¹, Alexandre Martinez¹

¹Aix Marseille Univ, CNRS, Centrale Med, iSm2, Marseille, France. paola.nava@univ-amu.fr.

Physical Chemistry Chemical Physics : PCCP

|August 14, 2025

Summary

This summary is machine-generated.

Theoretical calculations reveal new π molecules designed for anion-π interactions. Naphthalenediimide and benzenetriimide show promise for building advanced architectures for anion recognition.

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Last Updated: Sep 11, 2025

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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Published on: February 15, 2016

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Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

Area of Science:

Supramolecular Chemistry
Computational Chemistry
Materials Science

Background:

Anion-π interactions are crucial in molecular recognition and self-assembly.
Designing molecules with tailored electronic properties is key to controlling these interactions.

Purpose of the Study:

To theoretically design novel π-conjugated molecules for enhanced anion-π interactions.
To investigate the relationship between molecular structure, quadrupole moments, and anion binding energies.

Main Methods:

Density Functional Theory (DFT) and MP2 calculations were employed.
Quadrupole moments were computed at various theoretical levels.
Binding energies with chloride anions were evaluated for designed molecules.

Main Results:

Trends in quadrupole moments were consistent between DFT and MP2 calculations.
Binding energies correlated with quadrupole moments, but structural flexibility also influenced binding.
Molecules with imide moieties showed strong anion binding, with similar energies for benzenediimide, naphthalenediimide, and perylenediimide despite varying quadrupole moments.

Conclusions:

Naphthalenediimide and benzenetriimide are promising building blocks for constructing symmetrical molecular architectures.
These architectures can lead to improved anion-π interactions and anion recognition capabilities.