CH3BCl2

















 





 









Boron and Chlorine


Nuclear Quadrupole Coupling Constants


in Dichloromethylborane


 








 








 


 





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.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's

 








   







Table 1. Boron nqcc's in CH3B35Cl2 (MHz).  Calculation was made on ro structure [1].

   










Calc.
Expt.
   







11B Xaa - 0.549




Xbb - 2.876




Xcc
3.426




|Xbc|
0.007



 







 








 









 
 






Table 2.  35Cl nqcc's in CH311B35Cl2 (MHz).  Calculation was made on ro structure [1].
 
 









Calc.

Expt. [1]
 
 






35Cl Xaa - 20.85 - 21.14 *


Xbb
14.56
12.59 *


Xcc
  6.29
  8.55(51)


Xab ±
30.93




Xac
± 0.04





Xbc
  0.68





 






RMS

1.74 (12. %)





RSD

0.49 (1.1 %)





 







Xxx
32.50




Xyy
  6.28




Xzz - 38.79




ETA - 0.676




Øz,BCl
1.2





  






 








* Calculated here from the Xcc and Xaa - Xbb = -33.73(36) MHz.

 







 
 

Table 3. Molecular structure parameters, ro [1] (Å and degrees).




CH 1.103(7)

CB 1.557(5)

BCl 1.753(5)

HCH 108.5(5)

BCH 110.4

ClBCl 117.5(5)



 








 








[1] S.D.Hubbard and A.P.Cox, J.Mol.Spectrosc. 115,188(1986).

 








 








CH3BF2 HBCl2 CH3BBr2



 








 








Table of Contents




Molecules/Boron




Molecules/Chlorine




 








 













CH3BCl2.html






Last Modified 15 Sept 2015