Computational Studies of Energetic Strained Molecules: Properties and Syntheses of Tetrahedrane and Triprismane Systems
Final rept. 1 Nov 1987-31 Oct 1990,
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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We have carried out ab initio self-consistent-field computational analyses and evaluations of nitro, amino nitroamino and nitromethyl derivatives of the strained polyhedranes tetrahedrane, triprismane and their aza analogues. 3-21 G optimized geometries were computed, and used to calculate bond deviation indices as measures of bond strain, bond orders to determine relative bond strengths, molecular electrostatic potentials and surface average local ionization energies as guides to reactive behavior, isodesmic reaction energies as measures of total molecular strain and relative stabilities of isomers. Specific impulse calculations showed that aza derivatives are favored over their hydrocarbon analogues as high performance monopropellants. From standpoints of stability, synthesis and high performance, we recommend that nitro and nitro-amino derivatives of azatetrahedranes and azatriprismanes be further explored as high energy density target systems.
- Organic Chemistry
- Ammunition and Explosives