  Carbon-based caged and heterocyclic compounds tend to have strained molecular
structures leading to high heats of formation and energetic behavior. In the
current paper, molecular modelling calculations for 10 caged compounds of this
type along with 2 strained aliphatic compounds and 4 simple cyclic chains are
presented in view of their possible use as oxidizers in propulsion
applications. Density functional theory (B3LYP) was employed for the geometry
optimization of the proposed molecular structure using the 6-311++G(d,p) basis
set. Heats of formation of the compounds were calculated using the molecular
modeling results and their specific impulses were computed using the NASA CEA
[1] software package to evaluate their potentials as propellant oxidizers.
