SiF3Br







 









Bromine


Nuclear Quadrupole Coupling Constants


in Bromotrifluorosilane


 








 

 
 





 








   







Table 1. Bromine nqcc's in SiF3Br (MHz).
   










Calc.
Expt. [1]
   





79Br Xzz
353.46
344.0(1)
 
81Br Xzz
295.31
287.4(1)
 


 







The difference between calculated and experimental 79Br nqcc's is 9.46 MHz (2.8 %).  For 81Br, the difference is 8.21 MHz (2.8 %).
   

 
Table 2. Structure parameters, rz [1] (Å and degrees).
SiBr 2.1559
SiF 1.5591
FSiBr 110.38

 
On a structure with the rz parameters for the SiF3 geometry, but with rs(SiBr) = 2.1477 Å [1], the calculated nqcc for 79Br is 349.20 MHz.  The difference between this and the experimental value is 5.20 MHz (1.5 %).
 

 








[1] A.P.Cox, I.C.Ewart, and T.R.Gayton, J.Mol.Spectrosc. 125,76(1987).
 
 

SiH3Br CH3Br GeH3Br SiH3Cl

CF3Br CH3Cl CF3Cl SiF3Cl
 

 








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Last Modified 2 June 2003