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Stability of carbon-nitrogen cages in fourfold symmetry.

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.

SUBMITTER: Strout DL

PROVIDER: S-EPMC2597175 | biostudies-literature | 2006 Mar

REPOSITORIES: biostudies-literature

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Stability of carbon-nitrogen cages in fourfold symmetry.

Strout Douglas L DL

The journal of physical chemistry. A 20060301 11

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 (B3 ...[more]

PMID: 16539433

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