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Related Experiment Video

Updated: Jan 8, 2026

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

New Molecular Geometries with Pentagonal-Pyramidal Structure.

Ricardo R Oliveira¹, Wania Wolff², Amir L Perlin¹

¹Chemistry Institute, Federal University of Rio de Janeiro, Rio de Janeiro, RJ 21941-909, Brazil.

|December 22, 2025

Summary

This summary is machine-generated.

Researchers designed molecular ions mimicking the benzene dication

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Area of Science:

Computational chemistry
Theoretical chemistry
Quantum chemistry

Background:

The benzene dication (C6H6^2+) exhibits a unique pentagonal-pyramidal geometry.
Understanding the electronic structure and stability of dicationic species is crucial in molecular science.

Purpose of the Study:

To design novel molecular ions with similar pentagonal-pyramidal structures to the benzene dication.
To investigate the stability and geometric preferences of these new dicationic species.

Main Methods:

Global minimum (GM) searches were employed to identify stable structures.
Density Functional Theory (DFT) computations were utilized to analyze the electronic properties and geometries.

Main Results:

Several new dicationic species, including C5H6Si^2+, C5H5N^2+, C5H5P^2+, C5H6B^+, and C5H6Al^+, were computationally designed.
All designed ions, except for the pyridine dication, adopted a pentagonal-pyramidal geometry.
Eight valence electrons were found to stabilize these structures, analogous to the benzene dication.

Conclusions:

The study demonstrates that eight valence electrons can stabilize pentagonal-pyramidal structures in dicationic species with penta- or hexacoordinated main group elements.
The phosphorine dication is highlighted as a promising candidate for experimental realization and detection, drawing parallels with previous benzene dication research.