NaBH4







 









Boron and Sodium


Nuclear Quadrupole Coupling Constants


in Sodium Tetrahydroborate


 








 

 





  








 
Table 1. Boron and Sodium nqcc's in NaBH4 (MHz).
 
Calculation was made on the ro structures of Kawashima and Hirota given below and designated here as A - F.
 
Calc. Expt. [1]
 
11B Xzz A - 0.249 - 0.670(53)
B - 0.617
C - 0.947
D - 0.208
E - 0.580
F - 0.913
 
10B Xzz A - 0.517 - 1.287(130)
B - 1.280
C - 1.964
D - 0.430
E - 1.204
F - 1.894
 
23Na Xzz A - 3.373 - 3.385(31)
B - 3.266
C - 3.064
D - 3.398
E - 3.298
F - 3.102
 



 







 

Table 2.  Molecular structures, ro [2] (Å and degrees).
 NaB  BHb  BHt HbBHt
A 2.3103 1.238 1.238 101.0
B 2.3075 1.278 1.238 111.0
C 2.3047 1.318 1.238 121.0
D 2.3108 1.227 1.237 101.0
E 2.3080 1.267 1.237 111.0
F 2.3052 1.307 1.237 121.0

 
 

[1] Y.Kawashima, Y.Ohshima, Y.Endo, and E.Hirota, J.Mol.Spectrosc. 174,279(1995).
[2] Y.Kawashima and E.Hirota, J.Chem.Phys. 102,6961(1995).
 
 
LiBH4 KBH4

 








 








Table of Contents



Molecules/Boron

Molecules/Sodium




 








 













NaBH4.html






Last Modified 28 Oct 2008