FBS







 









Boron and Sulfur


Nuclear Quadrupole Coupling Constants


in Fluorothioborine


 








 


 





  








   







Table 1. Boron and Sulfur nqcc's in FBS (MHz).
 
Calculation made on re structure [2].
   










Calc.
Expt.
   







11B Xzz - 2.566 -
2.6131(24) [1]



-
2.54(4) [3]
 
10B Xzz - 5.321
 
33S Xzz - 8.65 *
- 8.71 **
 


 







* B3LYP/6-311G(3df,3p) ** B3LYP/TZV+(3df,3p)
 
The difference between calculated and experimental [1] 11B nqcc's is 0.047 MHz (1.8 %).
 
 
   







Table 2. Boron and Sulfur nqcc's in FBS (MHz).
 
Calculation made on rs structure [3].
   










Calc.
Expt.
   







11B Xzz - 2.546 -
2.6131(24) [1]



-
2.54(4) [3]
 
10B Xzz - 5.279
 
33S Xzz - 8.23 *
- 8.30 **
 
 
* B3LYP/6-311G(3df,3p) ** B3LYP/TZV+(3df,3p)
 
The difference between calculated and experimental 11B nqcc's is 0.067 MHz (2.6 %).
 
 
Molecular Structure (Å)    re [2]   rs [3]
 

 

FB
1.2762(2)
1.284(3)

BS 1.6091(2) 1.606(3)
 

 








[1] B.Gatehouse, H.S.P.Müller, and M.C.L. Gerry, J.Mol.Spectrosc. 190,157(1998).
[2] L.Bizzocchi and C.Delgi Esposti, J.Chem.Phys. 115,7041(2001).
[3] T.A.Cooper, S.Firth, and H.Kroto, J.Chem.Soc. FaradayTrans. 87,1499(1991).
 
 
HBO FBO ClBO BrBO
HBS ClBS BrBS CH3BS

 








 








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Molecules/Boron



Molecules/Sulfur

 








 













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Last Modified 27 Oct 2008