Ab Initio Calculations on the Thermodynamic Properties of Azaborospiropentanes
Journal of Molecular Modeling
Following our recent studies of the thermodynamic properties of azaspiropentane and borospiropentane, in consideration of their usefulness as new potential high energy materials, we follow up with ab initio calculations on the thermodynamic properties of azaborospiropentanes. Properties reported in this study include optimized structural parameters, vibrational frequencies, enthalpies of formation, specific enthalpies of combustion, proton affinities, and hydride affinities. Our results indicate that azatriborospiropentane gives off most energy when combusted, as evidenced by its specific enthalpy of combustion of about −52 kJ per gram.
Richard, R.; Ball, D. Ab initio calculations on the thermodynamic properties of azaborospiropentanes. Journal of Molecular Modeling 2008, 14, 871-878.
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