Stability of high-energy N14H4(2+) ion and the effects of carbon and halogen substitution.
Previous studies of oxygen addition into an N12 cage framework revealed the possibility of stable high-energy density materials (HEDM) resulting from such additions. In the current study, nitrogen addition into N12 is studied as a means of generating stable HEDM. Nitrogen addition into N12 is shown to yield an N14H4(2+) ion, which is examined by theoretical calculations to determine its stability with respect to dissociation. Other variations on this ion are generated by substituting carbon for nitrogen and/or halogens for hydrogen. The cage structures will be compared with respect to stability, and factors that enhance stability will be discussed.
Cottrell
Roshawnda
R
Department of Biological Sciences and Department of Physical Sciences, Alabama State University, Montgomery, Alabama 36101, USA.
Jones
Jacqueline
J
Gilchrist
Ami
A
Shields
Danielle
D
Strout
Douglas L
DL
D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D006219:Halogens / Q000737:chemistry*; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D017672:Nitrogen Compounds / Q000737:chemistry*; D013816:Thermodynamics
D006219:Halogens; D017672:Nitrogen Compounds; D002244:Carbon; D009584:Nitrogen