ICN







 









Iodine and Nitrogen


Nuclear Quadrupole Coupling Constants


in Cyanogen Iodide


 








 


 





  








   







Table 1. Iodine nqcc's in IC15N (MHz).  Calc. = B1LYP/6-311G(df,p)
   










Calc.
Expt. / Ref.
   







127I eQq - 2389.0 - 2421.3(24) [1] *





- 2419.9551(25) [2] **

 






   








* I13C15N     ** I12C15N

 








 








   







Table 2. Nitrogen and Iodine nqcc's in ICN (MHz).
   










Calc.
Expt. / Ref.
   







14N eQq - 4.066 - 4.0816(15) [3]


 






127I eQq - 2389.0 - 2420.2228(13) [3]






-
2418.8(5) [4]





- 2420.85(9) [5]

 







 








The difference between calculated and experimental eQq (14N) is 0.016 MHz (0.38 %).

The difference between calculated and experimental eQq (127I) is 29.8 - 31.8 MHz (~1.3 %).

 








 








Molecular Structure: re(IC) = 1.99202(3) , re(CN) = 1.16055(9) [1]. 

 








 








[1] L.Bizzocchi, C.Delgi Esposti, and L.Dore, J.Mol.Struct. 443,211(1998).

[2] C.Delgi Esposti, and L.Bizzocchi, F.Tamassia, C.Puzzarini, R.Tarroni, and Z.Zelinger, Mol.Phys. 93,95(1998).

[3] J.Gripp, H.Dreizler, J.Gadhi, G.Wlodarczak, J.Legrand, J.Burie, and J.Demaison, J.Mol.Spectrosc. 129,381(1988).


[4] T.Oka, H.Hirakawa, and A.Miyahara, J.Phys.Soc. Japan 12,39(1957).

[5] A.I.Jaman, J.Phys. Conference Series 80,012006(2007).

 








A.G.Smith, H.Ring, W.V.Smith, and W.Gordy, Phys.Rev. 73,633(1948): eQq(14N) = -3.80 MHz

A.G.Smith, H.Ring, W.V.Smith, and W.Gordy, Phys.Rev. 74,370(1948): eQq(127I) = -2420 MHz

 









 








HCN FCN ClCN BrCN

 








 








Table of Contents




Molecules/Iodine




 








 













ICN.html






Last Modified 9 Dec 2008