ClF5





































 







Chlorine



Nuclear Quadrupole Coupling Constants



in Chlorine Pentafluoride



 









 

 






Calculation of chlorine nuclear quadrupole coupling constants in bromine pentafluoride was made on ab initio structures given by MP2 and PBE1PBE optimization each in conjunction with 6-311+G(3df) and 6-31G(3df) bases.  These calculated eqQ's are compared with the experimental values [1] in Table 1.  Molecular structure parameters are given in Table 2.


 









  









   







Table 1.   Chlorine eQq in Chlorine Pentafluoride (MHz).  Calculation was made on MP2 and PBE1PBE optimized structures.

 









eqQ (35Cl)
eqQ (37Cl)
   







Expt. eQq [1]
43.93(8)
34.63(6)

 







MP2/6-311+G(3df)
40.16
31.65

PBE1PBE/6-311+G(3df)
41.43
32.66

 





MP2/6-31G(3df)
41.52
32.72

PBE1PBE/6-31G(3df)
42.40
33.42

 









 









 
















Table 2.  Chlorine Pentafluoride molecular structure parameters, C4V (Å and degrees).

 




Optimization model   ClFax   ClFeq FaxClFeq

 




MP2/6-311+G(3df) 1.6697 1.5951  85.96

PBE1PBE/6-311+G(3df) 1.6604 1.5926  85.91







MP2/6-31G(3df) 1.6637 1.6030  85.69

PBE1PBE/6-31G(3df) 1.6561 1.5993  85.75



 









 









IF5
 BrF5
 SF5Cl
 ClF3


 









 









[1] H.K.Bodenseh, W.Hüttner, and P.Nowicki, Z.Naturforsch 31a,1638(1976).


 









 









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Molecules/Chlorine





 









 














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