IF5






































 







Iodine



Nuclear Quadrupole Coupling Constants



in Iodine Pentafluoride



 









 


 






Calculation of the 127I nuclear quadrupole coupling constant in iodine pentafluoride was made on molecular structures given by MP2 optimization with bases ranging from 6-311G(d) to 6-311+G(3df), and on rz structure derived by Balikci and Brier [1].  These calculated eqQ's, as well as rotational constants, are compared with the experimental values [2] in Table 1.  Molecular structure parameters are given in Table 2.


 









  









   








Table 1.   127I nqcc and Ao = Bo rotational constant in Iodine Pentafluoride (MHz).

 











  eqQ
   Ao 
   








Expt. [2]


1069.41(4)
2727.4231(8)

 







Optimization model:





 







MP2/6-311G(d)
1002.0
2550.0

MP2/6-311G(2d)
1069.4
2643.1

MP2/6-311G(3d)
1070.3
2642.6

MP2/6-311G(df)
1099.5
2692.9

MP2/6-311G(2df)
1101.8
2709.2

MP2/6-311G(3df)
1092.8
2684.4

 







MP2/6-311+G(d)
  985.7
2533.0

MP2/6-311+G(2d)
1060.0
2628.9

MP2/6-311+G(3d)
1064.7
2635.0

MP2/6-311+G(df)
1090.6
2677.6

MP2/6-311+G(2df)
1097.0
2697.0

MP2/6-311+G(3df)
1090.0
2679.9

 








rz structure

1080.0

2725.0


 









 









 
















Table 2.  Iodine Pentafluoride molecular structure parameters (Å and degrees).

 




Optimization model:   IFax   IFeq FaxIFeq

 




MP2/6-311G(d) 1.8943 1.9300  82.11

MP2/6-311G(2d) 1.8566 1.8997  81.58

MP2/6-311G(3d) 1.8553 1.9007  81.52

MP2/6-311G(df) 1.8415 1.8811  81.57

MP2/6-311G(2df) 1.8334 1.8755  81.85

MP2/6-311G(3df) 1.8418 1.8850  81.62

 




MP2/6-311+G(d) 1.8921 1.9399  82.18

MP2/6-311+G(2d) 1.8575 1.9066  81.57

MP2/6-311+G(3d) 1.8542 1.9051  81.51

MP2/6-311+G(df) 1.8431 1.8882  81.53

MP2/6-311+G(2df) 1.8364 1.8806  81.74

MP2/6-311+G(3df) 1.8409 1.8878  81.60

 





rz structure 1.8140(60)
1.8713(20)
 83.0(3)


 







 









 










[1] B.Balikci and P.N.Brier, J.Mol.Spectrosc. 89,254(1981).



[2] J.C.Shea and S.G.Kukolich, Chem.Phys.Lett. 168,489(1990).


 









 









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Molecules/Iodine





 









 














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Last Modified 20 August 2015