Abstract
Quantum chemical ab initio calculations at the Möller–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, 11BF3OH−, 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, 10BF3OH−, 10BF3OD− and 11BF3OD−. The result was used to identify the 10B/11B 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.
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