Ab initio calculations on the thermodynamic properties of azaborospiropentanes |
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Authors: | Ryan M Richard David W Ball |
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Institution: | (1) Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH 44115, USA |
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Abstract: | 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.
Figure Optimized geometry for R-azatriborospiropentane (10)
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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Keywords: | Ab initio calculations Azaborospiropentane High energy materials |
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