CH3BS







 









Boron and Sulfur


Nuclear Quadrupole Coupling Constants


in Methylthioborine


 








 

 
 


 


 








   







Table 1. Boron and Sulfur nqcc's in CH3BS (MHz).
   










Calc.
Expt. [1]
   







11B Xzz - 3.835 -
3.714(20)

 



10B Xzz - 7.953 - 7.743(50)
 
33S Xzz 2.24 *
2.24 **
 


 







* B3LYP/6-311G(3df,3p)  ** B3LYP/TZV+(3df,3p)
 
The difference between calculated and experimental 11B nqcc's is 0.121 MHz (3.2 %).  For 10B, the difference is 0.210 MHz (2.7 %).
 

 
Table 3. Structure parameters, rs [1] (Å and degrees).
 
CH 1.1092
  CB 1.5352
BS 1.6028
HCB 110.30

 

 








[1] C.Kirby and H.W.Kroto, J.Mol.Spectrosc. 83,1(1980).
 
 

HBO FBO ClBO BrBO

HBS FBS ClBS BrBS
 

 








Table of Contents



Molecules/Boron
Molecules/Sulfur

 








 













CH3BS.html






Last Modified 27 Oct 2008