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

Correlating Boron–Hydrogen Stretching Frequencies with Boron–Hydrogen Bond Lengths in... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Helvetica Chimica Acta Wiley

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

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Publisher
Wiley Subscription Services, Inc., A Wiley Company
Copyright
© 2018 Wiley‐VHCA AG, Zurich, Switzerland
ISSN
0018-019X
eISSN
1522-2675
D.O.I.
10.1002/hlca.201700239
Publisher site
See Article on Publisher Site

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 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.

Journal

Helvetica Chimica ActaWiley

Published: Jan 1, 2018

Keywords: ; ; ; ;

References

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