Title

Ab Initio Calculations on the Thermodynamic Properties of Azaborospiropentanes

Document Type

Article

Publication Date

9-1-2008

Publication Title

Journal of Molecular Modeling

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

Volume

14

Issue

9