Using harmonic and anharmonic DFT calculations, we have established a general correlation between B–H stretching frequencies and B–H bond lengths valid for the closoboranes BxHx2− (x = 6 – 12), substituted closoboranes B12H12 – nXn2− (with X = F, Cl, Br and n = 1 – 3 and 9 – 12) and the carboranes CB9H10− and CB11H12−, suggesting that this correlation is also applicable to other similar species. It appears that the average B–H stretching frequency observed around 2500 cm−1 shift by about −100 cm−1 if the average B–H bond length increases by 1 pm. In contrast to BH4−, the B–H bond in closoboranes is practically covalent and the correlation evidenced between its stretching frequency and its length proves to be similar to the one observed for the C–H bond.
Helvetica Chimica Acta – Wiley
Published: Jan 1, 2018
Keywords: ; ; ; ;
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