KBH4







 









Boron and Potassium


Nuclear Quadrupole Coupling Constants


in Potassium Tetrahydroborate


 








 


 





  








 
Table 1. Boron and Potassium nqcc's in KBH4 (MHz).
 
Calculation was made on the rs/ro structures of Kawashima and Hirota given below and designated here as A, B, and C.
 
Calc. Expt. [1]
 
11B Xzz A - 0.839 - 0.722(59)
B - 0.654
C - 0.467
 
10B Xzz A - 1.739 - 1.392(76)
B - 1.356
C - 0.968
 
39K Xzz A - 4.081 - 4.256(29)
B - 4.124
C - 4.160
 
41K Xzz A - 4.951 - 5.191(22)
B - 5.004
C - 5.047
 



 







 

Molecular Structure
 
rs(KB) = 2.65641 Å, which when combined with assumed values for the angle HbBHt leads to ro distances for BHb and BHt.  Kawashima and Hirota [2] derived in this manner the following BH4 structures:
 
A)   HbBHt = 109.8o, BHb = 1.302 Å, and BHt = 1.203 Å.
B)   HbBHt = 110.8o, BHb = 1.272 Å, and BHt = 1.233 Å.

C)   HbBHt = 111.8o, BHb = 1.242 Å, and BHt = 1.263 Å.

 







 

[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 NaBH4

 








 








Table of Contents



Molecules/Boron

Molecules/Potassium




 








 













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Last Modified 28 Oct 2008