BrBS







 









Boron, Sulfur, and Bromine


Nuclear Quadrupole Coupling Constants


in Bromothioborine


 








 


 





  








   







Table 1. Boron, Sulfur, and Bromine nqcc's in BrBS (MHz).
   










Calc.
Expt. [1]
   







11B Xzz - 2.318


 



10B Xzz - 4.808
 
33S Xzz - 1.25 *
- 1.23 **
 
79Br Xzz 363.65 363.55(9)
 
81Br Xzz 303.82 303.68(6)
 


 







* B3LYP/6-311G(3df,3p) ** B3LYP/TZV+(3df,3p)
 
The difference between calculated and experimental 79Br nqcc's is 0.10 MHz (0.03 %).   For 81Br, the difference is 0.14 MHz (0.05 %).
 
 
Molecular Structure, rs [1] BrB = 1.831 Å
BS = 1.608 Å

 








 








[1] T.A.Cooper, S.Firth, and H.W.Kroto, J.Chem.Soc. Faraday Trans. 87,1(1991).
 
 
HBO FBO ClBO BrBO
HBS FBS ClBS CH3BS

 








 








Table of Contents




Molecules/Boron



Molecules/Sulfur
Molecules/Bromine

 








 













BrBS.html






Last Modified 28 Oct 2008