Computational Studies of Energetic Strained Molecules: Properties and Synthesesof Tetrahedrane and Triprismane Systems

摘要

We have carried out ab initio self-consistent-field computational analyses andevaluations of nitro, amino nitro/amino and nitro/methyl 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.