Title

Ab Initio Calculations on the Thermodynamic Properties of Spiropentane and its Boron-Containing Derivatives

Document Type

Article

Publication Date

2-28-2008

Publication Title

Journal of Molecular Structure - THEOCHEM

Abstract

Following our recent studies on strained boron substituted organic compounds, we follow up with a study on the thermodynamic properties of spiropentane and its boron containing derivatives. We have predicted the optimized structural parameters, vibrational frequencies, infrared intensities, enthalpies of formation, specific enthalpies of combustion, and hydride affinities for spiropentane and four of its boron containing derivatives at both the MP2 and B3LYP levels of theory. Our results indicate that triborospiropentane has the greatest specific enthalpy of combustion, at about −64 kJ g−1.

DOI

10.1016/j.theochem.2007.11.033

Volume

851

Issue

1-3