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Scientific article
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Correlating Boron-Hydrogen Stretching Frequencies with Boron-Hydrogen Bond Lengths in Closoboranes: An Approach Using DFT Calculations

Published inHelvetica Chimica Acta, vol. 101, no. e1700239
Publication date2018
Abstract

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 urn:x-wiley:0018019X:media:hlca201700239:hlca201700239-math-0001 (x = 6 – 12), substituted closoboranes B12H12 – urn:x-wiley:0018019X:media:hlca201700239:hlca201700239-math-0002 (with X = F, Cl, Br and n = 1 – 3 and 9 – 12) and the carboranes urn:x-wiley:0018019X:media:hlca201700239:hlca201700239-math-0003 and urn:x-wiley:0018019X:media:hlca201700239:hlca201700239-math-0004, 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 urn:x-wiley:0018019X:media:hlca201700239:hlca201700239-math-0005, 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.

Keywords
  • Spectra–structure correlations
  • Vibrational spectroscopy
  • Anharmonicity
  • DFT
  • Closoboranes
Citation (ISO format)
HAGEMANN, Hans-Rudolf et al. Correlating Boron-Hydrogen Stretching Frequencies with Boron-Hydrogen Bond Lengths in Closoboranes: An Approach Using DFT Calculations. In: Helvetica Chimica Acta, 2018, vol. 101, n° e1700239. doi: 10.1002/hlca.201700239
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ISSN of the journal0018-019X
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