Ion pairs of BH4 - anion with the cations Li+ and Na+ have been studied by ab initio quantum-chemical methods. Optimized geometries for monodentate, bidentate, and tridentate structures have been determined at the HF and MP2 levels of theory using the 6-31G* and 6-311G** bases, and the energetics of these modes of coordination have been determined. Vibrational frequencies and infrared intensities have been calculated at the MP2/6-311G** level for the free anion for the various ion-pair structures. Only the tridentate structures correspond to minima on the potential energy surfaces; scaled, calculated vibrational frequencies for several isotopomers are presented to assist in the future spectroscopic assignment of these ion pairs.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry