jp066032b_si_001.txt (22.13 kB)

Isomer Stability and Bond-Breaking Energies of N8C8H8 Cages

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posted on 28.12.2006, 00:00 by Roshawnda Cottrell, DeAna McAdory, Jacqueline Jones, Ami Gilchrist, Danielle Shields, Douglas L. Strout
Molecules consisting entirely or predominantly of nitrogen have been extensively investigated for their potential as high-energy density materials (HEDM). Such molecules react to produce N2 and large amounts of energy, but many such molecules are too unstable for practical applications. In the present study, cage isomers of N8C8H8 are studied using theoretical calculations to determine the structural features that lead to the most stable cages and determine the energetics of dissociation for the various isomers. The isomers are evaluated for thermodynamic (isomer vs isomer) stability and kinetic (with respect to dissociation) stability. Density functional theory (B3LYP), perturbation theory (MP2), and coupled-cluster theory [CCSD(T)] are employed, in conjunction with the cc-pVDZ basis set of Dunning. Trends in isomer stability and dissociation energies are calculated and discussed.