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Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
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Related Experiment Video

Updated: Aug 4, 2025

Solid-phase Synthesis of [4.4] Spirocyclic Oximes

Solid-phase Synthesis of [4.4] Spirocyclic Oximes

Published on: February 6, 2019

Simple rule for linking atoms to construct high energy isomers.

Rong Wang¹, Chaoyang Zhang^1,2

¹Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan, 621900, China. chaoyangzhang@caep.cn.

Physical Chemistry Chemical Physics : PCCP

|April 4, 2023

Summary

Researchers developed a rule for creating high-energy molecules by understanding how atom linking affects energy. Separating carbon/hydrogen from oxygen with nitrogen atoms and avoiding direct oxygen-oxygen bonds are key for stable, high-energy compounds.

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Last Updated: Aug 4, 2025

Solid-phase Synthesis of [4.4] Spirocyclic Oximes

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Published on: February 6, 2019

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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

Area of Science:

Molecular science
Computational chemistry
Materials science

Background:

Designing high-energy molecules is crucial for fuels and energetic materials.
Understanding the relationship between molecular structure and energy content is a fundamental challenge.

Purpose of the Study:

To establish a general rule for constructing high-energy isomers with specific chemical compositions.
To investigate the influence of atomic linking order on the internal energy of CHNO isomers.

Main Methods:

Computational calculation of internal energies for various isomers of CH3NO2, CH4N2O2, and CH3NO3.
Comparative analysis of calculated energies to determine structure-energy relationships.

Main Results:

A simple rule for constructing high-energy CHNO isomers was derived.
Separation of reducing C/H atoms and oxidizing O atoms by N atoms, along with direct C-C, C-H, and O-O linkages, enhances molecular energy.
O-O linkages decrease stability, necessitating N-atom separation for stable energetic molecules; direct C-O and O-H linkages reduce atom activity.

Conclusions:

The derived rule provides a guideline for synthesizing stable, high-energy molecules.
This approach can accelerate the discovery of novel fuels and energetic materials.