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Updated: Aug 10, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Stability of carbon-nitrogen cages in fourfold symmetry
1Department of Physical Sciences, Alabama State University, Montgomery, Alabama 36101, USA. dstrout@alasu.edu
Abstract:
Molecules consisting entirely of nitrogen have been studied extensively for their potential as high-energy density materials (HEDM). Many nitrogen molecules previously studied have low-energy dissociation routes and are therefore too unstable to serve as practical HEDM. However, the incorporation of heteroatoms into a nitrogen structure can have stabilizing effects. Theoretical calculations are carried out on a sequence of high-energy cages with carbon and nitrogen. Density functional theory (B3LYP), perturbation theory (MP2 and MP4), and coupled-cluster theory (CCSD(T)) are used in conjunction with the correlation-consistent basis sets of Dunning. Stability trends as a function of molecule size are calculated and discussed.
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