Ab Initio Calculations on the Thermodynamic Properties of Spiropentane and its Boron-Containing Derivatives
Journal of Molecular Structure - THEOCHEM
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.
Richard, R. M.; Ball, D. W. Ab initio calculations on the thermodynamic properties of spiropentane and its boron-containing derivatives. Journal of Molecular Structure: THEOCHEM 2008, 851, 284-293.