ct8001943_si_001.pdf (26.61 kB)
Stability and Dissociation Energies of Open-Chain N4C2
journal contribution
posted on 2008-09-09, 00:00 authored by Kasha Casey, Jessica Thomas, Kiara Fairman, Douglas L. StroutComplex forms of nitrogen are of interest due to their potential
as high-energy materials. Many forms of nitrogen, including open-chain
and cage molecules, have been studied previously. While many all-nitrogen
molecules Nx have been shown to be too
unstable for high-energy applications, it has been shown that certain
heteroatoms (including carbon) can stabilize a nitrogen structure.
A molecule that is not 100% nitrogen will be less energetic, but that
energy loss is a tradeoff for the improved stability. In this study,
open-chain N4C2 (70% nitrogen by mass) isomers
are studied by theoretical calculations to determine isomer stability
and dissociation energies. Calculations are carried out with density
functional theory (PBE1PBE), perturbation theory (MP2), and coupled-cluster
theory (CCSD(T)). Trends in stability of the molecules are calculated
and discussed.