C6H5BCl2
























 









Boron and Chlorine



Nuclear Quadrupole Coupling Constants


in Phenyldichloroborane


 








 








 








   







Table 1. Boron nqcc's in C6H5B35Cl2 (MHz).  Calculation was made on partial ro structure of Caminati and Lister [1].

   










Calc.
Expt.

   







11B Xaa - 2.718




Xbb - 0.408




Xcc
3.126



 






10B Xaa - 5.637




Xbb - 0.846



  Xcc
6.483



 








 








 








   







Table 2. Chlorine nqcc's in C6H511B35Cl2 (MHz).  Calculation was made on partial ro structure of Caminati and Lister [1].

   










Calc.
Expt.

   







35Cl Xaa
16.84




Xbb - 25.52




Xcc
  8.68




  |Xab|

28.94













Xxx
31.53





Xyy
  8.68



  Xzz -
40.21




 
ETA

0.568





z,a

63.10





a,BCl
60.90





z,BCl
  2.20

































   







Table 3. Chlorine nqcc's in C6H511B35Cl37Cl (MHz).  Calculation was made on partial ro structure of Caminati and Lister [1].

   










Calc.
Expt.

   







35Cl Xaa
17.71





Xbb - 26.39





Xcc
  8.68




  |Xab|

28.29












37Cl Xaa
12.57





Xbb -
19.41




  Xcc
  6.84




 
|Xab|
23.31

































   







Table 4. Chlorine nqcc's in C6H511B37Cl2 (MHz).  Calculation was made on partial ro structure of Caminati and Lister [1].

   










Calc.
Expt.

   







37Cl Xaa
13.27





Xbb - 20.11





Xcc
  6.84




  |Xab|

22.81
































 
Molecular Structure, ro [1].  A regular benzene structure is assumed with CC = 1.397  and CH = 1.084 .  Then ro(CB) = 1.556(14) , ro(BCl) = 1.760(8) , and ro(ClBCl) = 121.8(4)o.

 








 








[1] W.Caminati and D.G.Lister, J.Chem.Soc. Faraday Trans. 2, 74,896(1978).

 








 








BHCl2 C6H5BF2




 








 








Table of Contents




Molecules/Boron




Molecules/Chlorine





 













C6H5BCl2.html






Last Modified 30 May 2014