G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of Aminoborane, Diaminoborane, and Triaminoborane

Authors

Ryan M. Richard, Cleveland State University
David W. Ball, Cleveland State UniversityFollow

Document Type

Article

Publication Date

12-1-2007

Publication Title

Journal of Molecular Structure - THEOCHEM

Abstract

Following our recent studies on cyclic boron compounds potential use as high energy materials, we calculate various properties of aminoborane, diaminoborane, and triaminoborane. Calculated properties include optimized geometries, enthalpies of formation, enthalpies of combustion, proton affinity, and hydride affinity. Of the three molecules studied, aminoborane represents the best candidate for a new high energy material at about 38.6 kJ of energy given off for every 1 g of aminoborane combusted.

Recommended Citation

Richard, R. M.; Ball, D. W. G2, G3, and complete basis set calculations of the thermodynamic properties of aminoborane, diaminoborane, and triaminoborane. Journal of Molecular Structure: THEOCHEM 2007, 823, 6-15.

DOI

10.1016/j.theochem.2007.08.015

Volume

823

Issue

1-3