HBS







 









Deuterium, Boron, and Sulfur


Nuclear Quadrupole Coupling Constants


in Thioborine


 








 


 





  








   








Table 1.  Deuterium, Boron, and Sulfur nqcc's in HBS (MHz).  Calculation was made on the re structure of Bizzochi et al. [3].

   











Calc.
Expt. [1,2]
Species

   








2H
eQq

0.1424

0.1403(75) [1]
2, 11, 32







0.1360(38) [1]
2, 10, 32


 








11B eQq
- 3.781 - 3.7036(24) [1]
1, 11, 32






-
3.725(15) [2] 1, 11, 32





-
3.704(13) [2]
1, 11, 34






-
3.7477(26) [1]
2, 11, 32


 








10B eQq
- 7.841 -
7.7333(28) [1]
1, 10, 32






-
7.733(21) [2] 1, 10, 32






-
7.742(31) [2]
1, 10, 34


 


-
7.8125(32) [1]
2, 10, 32


 







33S eQq

5.43 *
6.361(15) [2] 1, 11, 33





5.40 **
6.329(17) [2]
1, 10, 33


 








 







  * B3LYP/6-311G(3df,3p) Model
** B3LYP/TZV+(3df,3p) Model


 








 








Molecular Structure ()    re [3]    re [4]

 








 

HB
1.16962(2)
1.1698(4)




BS 1.597788(5) 1.5978(1)

 








 








[1] L.Bizzocchi, C.Delgi Esposti, and L.Dore, PCCP 10, 658(2012).

[2] L.Bizzocchi, C.Delgi Esposti, and L.Dore, J.Mol.Spectrosc. 215, 228(2002).


[3] L.Bizzocchi and C.Delgi Esposti, J.Mol.Spectrosc. 241,67(2007).

[4] P.Turner and I.M.Mills, Mol.Phys. 46,161(1982).

 








E.F.Pearson, C.L.Norris, and W.H.Flygare, J.Chem.Phys. 60,1761 (1974).

E.F.Pearson and R.V.McCormick, J.Chem.Phys. 58,1619(1973). 


 








FBO ClBO BrBO HBO

FBS ClBS BrBS CH3BS

 








 








Table of Contents




Molecules/Boron




Molecules/Sulfur




 








 













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Last Modified 8 July 2012