The millimeter and submillimeter-wave spectrum of boron monofluoride: Equilibrium structure

Cazzoli, G.; Cludi, L.; Esposti, C. Degli; Dore, Luca

doi:10.1016/0022-2852(89)90138-0

Cited by 30 publications

(28 citation statements)

References 19 publications

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“…Also shown are the calculated shielding tensor spans and isotropic shielding constants from which the spin-rotation constants were determined. The experimental v ϭ 0 value of the fluorine spin-rotation constant in 11 BF is 143(14) kHz (36); both the RHF and MP2 calculations are in qualitative agreement with this value, but in general the experimental value is underestimated. An experimental fluorine spin-rotation constant for AlF has not been reported; however, given the good agreement between experimental data and the calculated data for BF and GaF, it is likely that C I ( 19 F) in AlF is on the order of 35-40 kHz.…”

Section: (Ii) Fluorinesupporting

confidence: 71%

“…For BF, the calculations at all levels provide boron spinrotation constants which are within a few kilohertz of the experimental v ϭ 0 value of 16.6(2) kHz (36). Almost all of the calculated values are slightly less than the experimental result.…”

Section: (C) Results For Other Group-13 Fluorides: Putting the Gaf Damentioning

confidence: 68%

“…Experimental data have been reported for BF (36), eQq vϭ0 /h ( 11 B) ϭ Ϫ4.305(2) MHz; the calculations at the equilibrium bond length range from Ϫ3.62 MHz (MP2/cc-pVDZ) to Ϫ5.15…”

Section: B Nuclear Quadrupolar Coupling Constantsmentioning

confidence: 99%

See 2 more Smart Citations

Hyperfine Structure in the Rotational Spectrum of GaF: A Comparison of Experimental and Calculated Spin–Rotation and Electric Field Gradient Tensors

Wasylishen

Bryce

Evans

et al. 2000

Journal of Molecular Spectroscopy

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Section: (Ii) Fluorinesupporting

confidence: 71%

Section: (C) Results For Other Group-13 Fluorides: Putting the Gaf Damentioning

confidence: 68%

See 1 more Smart Citation

Hyperfine Structure in the Rotational Spectrum of GaF: A Comparison of Experimental and Calculated Spin–Rotation and Electric Field Gradient Tensors

Wasylishen

Bryce

Evans

et al. 2000

Journal of Molecular Spectroscopy

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“…Power has provided a qualitative estimate of the span of the boron CS tensor in solid Ph 3 P‚BH 3 and finds it to be less than 50 ppm; 51 our own work on this compound indicates that the span is likely less than 30 ppm. We note that a span on the order of 200 ppm has been determined for gaseous BF 52 on the basis of the spin-rotation data of Cazzoli et al 53 Spin-rotation data are also available for a series of linear boron-containing molecules, FBO, ClBO, and FBS, although the results have not been interpreted explicitly in terms of the span of the shielding tensor. 54,55 The spans of the boron shielding tensors for these three linear triatomic molecules, as derived from the spinrotation data, are approximately 210-220 ppm.…”

Section: Resultsmentioning

confidence: 97%

Characterization of Tricoordinate Boron Chemical Shift Tensors: Definitive High-Field Solid-State NMR Evidence for Anisotropic Boron Shielding

2001

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Despite the large known chemical shift (CS) range for boron and the large number of 11 B NMR studies of glasses, no boron CS tensors have been characterized to date. We report the application of solid-state NMR techniques at moderate (9.4 T) and high (17.63 T) applied magnetic field strengths to the characterization of the boron CS tensors in trimesitylborane (BMes 3 ) and triphenyl borate (B(OPh) 3 ). The boron CS tensor of the former compound exhibits a remarkably large span, Ω ) 121 ( 1 ppm, which encompasses the known range of isotropic chemical shifts for tricoordinate boron compounds. Conversely, the effect of the boron CS tensor on the 11 B NMR spectra of B(OPh) 3 is difficult to observe and quantify even at field strengths as high as 17.63 T; we find Ω e 10 ppm. This marked difference in the boron nuclear magnetic shielding tensors is reproduced accurately by a series of ab initio and DFT calculations with a range of basis sets. The difference is rationalized in the context of Ramsey's theory of nuclear magnetic shielding by considering contributions to the paramagnetic shielding in the tricoordinate boron plane. Differences in the in-plane shielding tensor components for the molecules considered are a result of variations in the effectiveness of the mixing of occupied σ orbitals with virtual π orbitals under the influence of an applied magnetic field. A similar explanation has been invoked to rationalize 13 C isotropic chemical shifts in classical and nonclassical carbocations. We also report experimental and calculated boron nuclear quadrupolar coupling constants and asymmetry parameters for BMes 3 and B(OPh) 3 . A combination of experimental and theoretical results provides the orientation of the CS and electric field gradient tensors in the molecular framework.

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“…This result, although not quite as good as calculations were performed on the experimental structures the MP2 result, is really not much different. The major (10,11,14,15,(21)(22)(23)(24)(25)(26)(27).…”

Section: Nuclear Quadrupole Coupling Constantsmentioning

confidence: 99%

Prediction of11B Quadrupole Coupling Constants in Molecules

Bailey

1997

Journal of Molecular Spectroscopy

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The millimeter and submillimeter-wave spectrum of boron monofluoride: Equilibrium structure

Cited by 30 publications

References 19 publications

Hyperfine Structure in the Rotational Spectrum of GaF: A Comparison of Experimental and Calculated Spin–Rotation and Electric Field Gradient Tensors

Hyperfine Structure in the Rotational Spectrum of GaF: A Comparison of Experimental and Calculated Spin–Rotation and Electric Field Gradient Tensors

Characterization of Tricoordinate Boron Chemical Shift Tensors: Definitive High-Field Solid-State NMR Evidence for Anisotropic Boron Shielding

Prediction of11B Quadrupole Coupling Constants in Molecules

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