Faculty and Student Publications
Document Type
Article
Publication Date
12-1-2021
Abstract
Water borane (BH3 OH2 ) and borinic acid (BH2 OH) have been proposed as intermediates along the pathway of hydrogen generation from simple reactants: water and borane. However, the vibrational spectra for neither water borane nor borinic acid has been investigaged experimen-tally due to the difficulty of isolating them in the gas phase, making accurate quantum chemical predictions for such properties the most viable means of their determination. This work presents theoretical predictions of the full rotational and fundamental vibrational spectra of these two poten-tially application-rich molecules using quartic force fields at the CCSD(T)-F12b/cc-pCVTZ-F12 level with additional corrections included for the effects of scalar relativity. This computational scheme is further benchmarked against the available gas-phase experimental data for the related borane and HBO molecules. The differences are found to be within 3 cm−1 for the fundamental vibrational frequencies and as close as 15 MHz in the B0 and C0 principal rotational constants. Both BH2 OH and BH3 OH2 have multiple vibrational modes with intensities greater than 100 km mol−1, namely ν2 and ν4 in BH2 OH, and ν1, ν3, ν4, ν9, and ν13 in BH3 OH2 . Finally, BH3 OH2 has a large dipole moment of 4.24 D, which should enable it to be observable by rotational spectroscopy, as well.
Relational Format
journal article
Recommended Citation
Westbrook, B. R., & Fortenberry, R. C. (2021). Anharmonic vibrational frequencies of water borane and associated molecules. Molecules, 26(23), 7348. https://doi.org/10.3390/molecules26237348
DOI
10.3390/molecules26237348
Accessibility Status
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