H2C=CFBr





 









Bromine


Nuclear Quadrupole Coupling Constants


in 1,1-Bromofluoroethene


 







 

 


 




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.  ETA = (Xxx - Xyy)/Xzz.
RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.

 








   







Table 1.  Bromine nqcc's in H2C=CFBr (MHz).
   










Calc.
Expt. [1]
   






79Br Xaa 580.08 578.81(20)
Xbb - 305.08 - 302.31
Xcc - 275.00 - 276.50(11)
|Xab|   48.84   54.3(15)
 
RMS 1.96 (0.51 %)
RSD 1.58 (0.39 %)
 
Xxx - 307.76 - 305.64(21)
Xyy - 275.00 - 276.50(11)
Xzz 582.77 582.15(27)
ETA - 0.0562 - 0.0700(4)
Øz,a 3.15 3.5(1)
Øa,CBr 3.3 3.3
Øz,CBr 0.2
 
81Br Xaa 484.63 483.22(19)
Xbb - 254.87 - 252.29
Xcc - 229.76 - 230.93(10)
|Xab|   40.89   47.5(22)
 
RMS 1.83 (0.57 %)
RSD 1.38 (0.40 %)
 


 







 
 
Table 2. Structure parameters [1] (Å and degrees).
Figures in italics are ab initio MP2/6-311G** optimized values.  H is cis, trans with respect to Br.
CBr 1.874
CC 1.331
CF 1.325
CHt 1.083
CHc 1.079
CCBr 124.8
CCF 122.6
CCHt 118.7
CCHc 120.7


 
 

[1] J.Shimada, Y.Tatamitani, B.Liu, and T.Ogata, J.Mol.Struct. 612,155(2002).

 








 








H2C=CHBr c-BrHC=CHF t-BrHC=CHF

H2C=CHCl c-ClHC=CHF t-ClHC=CHF
 

 








Table of Contents




Molecules/Bromine



 

 













CH2CFBr.html






Last Modified 17 Feb 2004