Quantum chemical calculations and vibrational spectra of the hydroxytrifluoroborate anion

Quantum chemical ab initio calculations at the Moller-Plesset 2 level of theory were performed on the hydroxytrifluoroborate anion, BF3OH-, with the aim to assign the infrared and Raman spectra of K[BF3OH]. The frequencies calculated for the normal species, (BF3OH-)-B-11, were compared with experimental values. The force constants computed with the 6-31++G(d,p) basis set were employed to evaluate the frequencies of the isotopomers, (BF3OH-)-B-10, (BF3OD-)-B-10 and (BF3OD-)-B-11. The result was used to identify the B-10/B-11 isotope-shifted bands due to the co-presence of the two boron isotopes with natural abundance. Prediction of the fundamental vibrations of the deuterium-substituted analogues was performed to classify the hydroxyl group modes and the BF3O skeleton modes.