c-BHF(OH)						PDF
		Boron
	Nuclear Quadrupole Coupling Constants
		in Hydroxyfluoroborane
	In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor.   Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the c-axis.  Ø (degrees) is the angle between its subscripted parameters.
	RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.
	Table 1.  Boron nqcc's in c-BHF(OH) (MHz).     Calc. Expt. [1]     11B Xaa - 1.100 - 1.84(60) Xbb - 2.182 - 1.76(30) Xcc 3.282 3.60(30) |Xab| 0.351   RMS 0.525 (22 %) RSD 0.046 (2.1 %)   Xxx - 0.996 Xyy 3.282 Xzz - 2.286 Øz,b 16.5 Øb,BH   1.0 Øz,BH 15.5   10B Xaa - 2.282 - 3.1(12) Xbb - 4.524 - 4.2(6) Xcc 6.806 7.3(6) |Xab| 0.728
	Table 3. Molecular structure parameters, rs / rss [1] (Å and degrees). BO 1.347 BF 1.327 BH 1.1974 OH 0.9528 HBF 119.1 HBO 123.7 FBO 117.2 BOH 113.0
	[1]                               Bull.Chem.Soc.Jpn. 11,1465(1986).
	BH2OH		BH(OH)2		BF2OH
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	Molecules/Boron
						BH2OH.html
						Last Modified 31 Oct 2008