CONFORMATIONAL STABILITY OF TRIVINYLBORANE FROM VIBRATIONAL-SPECTRA AND AB-INITIO CALCULATIONS

The conformational stability, barriers to internal rotation and vibrational frequencies of trivinylborane have been determined from the vibrational spectra and ab initio calculations. The ab initio calculations have been carried out utilizing the RHF/3-21G, RHF/6-31G*, and MP2/6-31G* basis sets and support the vibrational data that there are two stable conformations in the fluid phases separated by a relatively small energy difference. One of the conformations is a near-planar form which has the three vinyl groups twisted out of the BC3 plane and belongs to the C3 point group. The other conformer has a non-planar structure and belongs to the C1 point group. These and other calculated results are compared to the corresponding quantities obtained from experiment.