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Article
Ab Initio Calculations on the Thermodynamic Properties of Azaborospiropentanes
Journal of Molecular Modeling
  • Ryan M. Richard, Cleveland State Universtiy
  • David W. Ball, Cleveland State University
Document Type
Article
Publication Date
9-1-2008
Disciplines
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.

DOI
10.1007/s00894-008-0329-5
Citation Information
Richard, R.; Ball, D. Ab initio calculations on the thermodynamic properties of azaborospiropentanes. Journal of Molecular Modeling 2008, 14, 871-878.