C6H5BF2



 









Boron


Nuclear Quadrupole Coupling Constants


in Phenyldifluoroborane


 







 

 








   







Table 1. Boron nqcc's in C6H5BF2 (MHz).
   










Calc.
Expt. [1]
   






11B Xaa - 2.669 - 2.589(12)
Xbb - 0.547 - 0.600(15)
Xcc 3.216 3.189(15)
 
RMS 0.058 (2.7 %)
RSD 0.046 (2.1 %)
 
10B Xaa - 5.534
Xbb - 1.134
  Xcc 6.668
 


 







 
 
Molecular Structure, ro [2].  A regular benzene structure is assumed with CC = 1.397 Å and CH = 1.084 Å.  Then ro(CB) = 1.551 Å, ro(BF) = 1.330 Å, and ro(FBF) = 116o.
 
 

[1] K.Vormann and H.Dreizler, Z.Naturforsch. 44a,84(1989).
[2] D.Christen, D.G.Lister, and J.Sheridan, J.Chem.Soc. Faraday Trans. 70,1953(1974).

 








 








CH3BF2 HCCBF2 BF2Cl BF2NH2
BF3 BH3 BHF2
 

 








Table of Contents



Molecules/Boron
 

 













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Last Modified 30 Oct 2008