c,t-BH(OH)2

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Boron


Nuclear Quadrupole Coupling Constants


in Boronic Acid


 







 

 


 




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.

 







 
   







Table 1.  Boron nqcc's in c,t-BH(OH)2 (MHz).
   










Calc.
Expt. [1]
   






11B Xaa - 1.142 - 2.4(6)
Xbb - 2.075 - 1.2(3)
Xcc 3.218 3.6(3)
|Xab| 0.151
 
Xxx - 1.119
Xyy 3.218
Xzz - 2.099
Øz,a 81.04
Øa,BH 89.62
Øz,BH   8.58
 
10B Xaa - 2.369 - 4.8(10)
Xbb - 4.304 - 3.2(5)
Xcc 6.673 8.0(5)
|Xab| 0.313
 
 
 
 
 
Table 2. Molecular structure parameters, rs / rss [1] (Å and degrees).
BOt 1.359
BOc 1.365
BH 1.1972
OtHt 0.9590
OcHc 0.9498
HBOt 118.2
HBOc 122.8
OBO 119.1
BOtHt 111.8
BOcHc 113.3


 
 

[1]                            Bull.Chem.Soc.Jpn. 11,1465(1986).

 








 








BHF(OH) BH2OH BF2OH
 

 








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Molecules/Boron
 

 













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Last Modified 31 Oct 2008