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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Richard RM,Ball DWdoi
10.1007/s00894-008-0329-5subject
Has Abstractpub_date
2008-09-01 00:00:00pages
871-8issue
9eissn
1610-2940issn
0948-5023journal_volume
14pub_type
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