¹¹Boron Quadrupole Hyperfine Structure in the Rotational Spectrum of Hydroxydifluoroborane

Abstract

The n B quadrupole hyperfine structure in the rotational spectra of three isotopic species of hydroxydifluoroborane, BF2OH, BF2OD, and BF,18OH has been investigated and the quadrupole coupling constants of these species have been determined. Using the variation of the 11B quadrupole coupling constants with isotopic substitution, it has been possible to evaluate the complete quadru pole coupling tensor, including the off-diagonal element yah, for each isotopic species.11 B o ro n Q u a d r u p o le H y p e r fin e S t r u c t u r e in th e R o ta tio n a l S p e c tr u m o f H y d r o x y d iflu o ro b o r a n e

First Gas Phase Infrared Spectroscopy of F2BOH: High-Resolution Study of the ν8 and ν9 Bands

“…Conversion of BF 3 into enough F 2 BOH to fill the absorption cell took several hours. The intensity of F 2 BOH bands decreased only marginally (<10%) within 24 hours, and slowly solid B(OH) 3 and supposedly FB(OH) 2 deposited as a paste on the interior of the absorption cell.…”

“…Moreover, hot bands, or the presence of much BF 3 and of minor other impurities, contributed to the congestion of the spectra. In addition, when this work was started, the available rotational parameters for the ground vibrational state of F 2 BOH were fully insufficient since only the A, B, and C rotational constants had been derived from low J transitions observed in the MW studies (2,3). Consequently, using these A, B, and C rotational constants (Table 2), GSCD needed for unambiguous assignments could not be calculated accurately enough except for transitions involving very low J and K a values (J < 10 and K a < 5).…”

“…F 2 BOH is a reactive intermediate in the hydrolysis of BF 3 which eventually yields B(OH) 3 . It has been first detected by mass spectrometry (1), and later its microwave (MW) spectrum has been observed in the regions 12-40 GHz (2) and 4.8-40 GHz, the latter work being primarily focussed on the 11 B quadrupole hyperfine structure (3).…”

“…It has been first detected by mass spectrometry (1), and later its microwave (MW) spectrum has been observed in the regions 12-40 GHz (2) and 4.8-40 GHz, the latter work being primarily focussed on the 11 B quadrupole hyperfine structure (3). Very recently the matrix infrared spectra of F 2 B 16 OH, F 2 B 18 OH, F 2 B 16 OD, and F 2 B 18 OD have been observed both for the 10 B and 11 B isotopic species when a Ne : BF 3 mixture was passed through a long stainless steel deposition line before being deposited at 5 K. Absorptions of F 2 BOH were assigned with the assistance of ab initio calculations at the HF, MP2, QCISD, and CCSD(T) levels employing a 6-311 + G(d, p) basis set.…”

Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH

“…F 2 BOH, difluorohydroxyborane, is a reactive intermediate in the hydrolysis of BF 3 . It is a planar asymmetric rotor which is isovalent with HONO 2 (nitric acid).…”