biostudies-literatureStrout DLNIMHD NIH HHS4089-92https://www.ebi.ac.uk/biostudies/studies/S-EPMC2597175biostudies-literatureUnknown110(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 (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.The journal of physical chemistry. AStability of carbon-nitrogen cages in fourfold symmetry.PMC25971751P20MD000547-01P20 MD000547P20 MD000547-050003Strout DLfalseStability of carbon-nitrogen cages in fourfold symmetry.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.2006-01-01T00:00:00Z2006 Mar2020-11-01T08:15:59Z2019-03-27T00:19:41ZS-EPMC25971751653943310.1021/jp0563540