Infrared Spectrum and Vibrational Analysis of Dibromoborane and Dibromoborane-d

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Abstract
The vibrational spectrum of the ``perturbed'' molecules H11BBr2, H10BBr2, D11BBr2, and D10BBr2 were generated from the Green's function of the ``unperturbed'' boron tribromides 11BBr3 and 10BBr3. Effect of geometry changes imposed by replacing a halogen by hydrogen on the B1 modes has been calculated and the results indicate a strong dependence on the BH and BD bond length. Using information provided by the calculations, we have observed and identified five of the six HBBr2 and DBBr2 fundamentals. The bands are reported in the following order (cm−1): H11BBr2, D11BBr2, and D10BBr2: ν1 (BBr symmetric stretch), 595, ___, 585, ___; ν2 (BH and BD stretch), 2622, 2622, 1960, ___; ν3 (BBr symmetric deformation), ≈180–190 cm−1, calculated values only; ν4 (BBr asymmetric stretch), 1036, 1048, 870, 901; ν5 (BH and BD in-plane deformation), 772, ___, 656, ___; ν6 (out-of-plane deformation), 731, ___, 625?, ___. Blanks refer to unobserved bands. The calculated in-plane frequencies have been brought into alignment with the observed frequencies by considering mass and geometry changes without altering the force field.

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