INNN



 









Iodine


Nuclear Quadrupole Coupling Constants


in Iodine Azide


 







 
127I nqcc's in INNN and IN15NN were determined by Munz et al. [1], which authors also determined an ro structure.
 
Calculation was made here of the nqcc's on the ro structure.  These are compared with the experimental values in Tables 1 and 2.  Molecular structure parameters are given in Table 3.

 


 




In Tables 1 and 2, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the nqcc's. 
Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 







 
 
   







Table 1.  Iodine nqcc's in INNN (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the rstructure.
   










Calc.
Expt. [1]
   






127I Xaa - 1924.8 - 1912.39(17)
Xbb   534.4   537.11(27)
Xcc 1390.4 1375.28(15)
|Xab| 1698.5 1656.93(20)
 
RMS 11.4 (0.89 %)
RSD 15.2 (1.23 %)
 
Xxx 1401.7 1372.80(9)
Xyy 1390.4 1375.28(15)
Xzz - 2792.0 - 2748.08(35)
ETA - 0.0040 0.0009(2)
Øz,a 27.05 26.765(2)
Øa,IN 28.00
Øz,IN   0.96
 

 
 
   







Table 2.  Iodine nqcc's in IN15NN (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the rstructure.
   










Calc.
Expt. [1]
   






127I Xaa - 1927.5 - 1917.31(39)
Xbb   537.2
Xcc 1390.4
|Xab| 1696.5
 

 
Table 3.  INNN.  Molecular structure parameters, ro [1] (Å and degrees).  N(2)N(3) is assumed.
IN(1) 2.097
N(1)N(2) 1.238
N(2)N(3) 1.134 (ass.)
IN(1)N(2) 109.9
N(1)N(2)N(3) 172.3


 
 
[1] H.-O.Munz, H.-K.Bodenseh, and M.Ferner, J.Mol.Struct. 695-696,189(2004).

 








 








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Last Modified 9 Dec 2008