BF(OH)2
		Boron
	Nuclear Quadrupole Coupling Constants
		in Fluorodihydroxyborane
	Calculation of the boron nqcc's in hydroxydifluoroborane was made on the molecular structure of Kawashima, et al. [1].  These are compared in Tables 1 and 2 with the experimental nqcc's of Storm and Dreizler [2].  Structure parameters are compared in Table 3.
	In Tables 1 and 2, 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.  RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the B1LYP/6-31G(df,p) model for calculation of the boron efg's/nqcc's.
	Table 1.  Boron nqcc's in BF(OH)2 (MHz).      Calc. Expt. [2]     10B Xaa - 2.800 - 2.872(67) Xbb - 2.526 - 2.525(69) Xcc 5.326 5.397(69) |Xab| 0.874   RMS 0.058 (1.6 %) RSD 0.102 (2.1 %)   Xxx - 1.778 Xyy - 3.547 Xzz 5.326 ETA 0.332
	Table 2.  Boron nqcc's in BF(OH)2 (MHz).      Calc. Expt. [2]     11B Xaa - 1.350 - 1.414(11) Xbb - 1.218 - 1.206(11) Xcc 2.568 2.620(11) |Xab| 0.421   RMS 0.048 (2.7 %) RSD 0.046 (2.1 %)   Xxx - 0.857 Xyy - 1.711 Xzz 2.568 ETA 0.332
	Table 3. BF(OH)2 Molecular structure parameters [1] (Å and degrees).  Assumed values given in parentheses. BF (1.323) BO(1)  1.360 BO(2)  1.365 O(1)Ht (0.941) O(2)Hc (0.941) FBO(1)  118.2 FBO(2)  121.0 BO(1)Ht (114.1) BO(2)Hc (114.1)
	[1] Y.Kawashima, H.Takeo, and C.Matsumura, J.Mol.Spectrosc. 78(3),493(1979).
	[2] V.Storm and H.Dreizler, Z.Naturforsch. 52a, 874(1997).
	BHF(OH)		BH(OH)2		BH2OH		BF2OH
	Table of Contents
	Molecules/Boron
						BFOH2.html
						Last Modified 10 Apr 2015