1,2-Diiodobenzene


 





 





 





 





 






Iodine


Nuclear Quadrupole Coupling Constants


in 1,2-Diiodobenzene


 








 








 








Iodine nqcc tensors were calculated here on an optimized molecular structure given by PBE1PBE method in conjunction with 6-31G(3d,3p) bases for C and H, and 6-311G(3d) for I.  These calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2,  rotational constants and dipole moments in Table 3.

 








In Tables 1 - 3, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to the principal axes of nqcc tensor.  The principal y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainties in calculated nqcc's (notwithstanding uncertainities in the optimized structure).

 








 







 
   






Table 1.  Iodine nqcc's in of 1,2-Diiodobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) and 6-311G(3d) ropt molecular structure.
   









Calc.
Expt.
   






127I Xaa
    79.3




Xbb
- 984.8




Xcc
  905.5




Xab ± 1438.0



 







RSD
15.2 (1.3 %)



 







Xxx
1080.5




Xyy
  905.5




Xzz - 1986.0




ETA - 0.0881




Øz,a
55.15




Øa,CBr
56.86




Øz,CBr
  1.71



 







 








 








 

Table 2.  1,2-Diiodobenzene.  Molecular structure parameters, PBE1PBE/6-31G(3d,3p) and 6-311G(3d) ropt (Å and degrees).
   

 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,0.,0
 C,4,B4,3,A3,2,0.,0
 C,1,B5,2,A4,3,0.,0
 H,3,B6,2,A5,1,180.,0
 H,4,B7,3,A6,2,180.,0
 H,5,B8,4,A7,3,180.,0
 H,6,B9,1,A8,2,180.,0
 I,1,B10,6,A9,5,180.,0
 I,2,B11,1,A10,6,180.,0
      Variables:
 B1=1.39798
 B2=1.39465317
 B3=1.38761228
 B4=1.38851926
 B5=1.39465317
 B6=1.08432791
 B7=1.08522673
 B8=1.08522673
 B9=1.08432791
 B10=2.10459206
 B11=2.10459206
 A1=119.5535448
 A2=120.50277715
 A3=119.94367805
 A4=119.5535448
 A5=119.33580215
 A6=119.50271328
 A7=120.55360867
 A8=119.33580215
 A9=117.30551493
 A10=123.14094027

 


 








 












Table 3.  1,2-Diiodobenzene.  Rotational constants (MHz) and non-zero dipole moment (D).
 




 Calc. Expt.





A 820.90

B 530.22

C 322.14

 


|µb|   2.31



 








 








 Chlorobenzene Bromobenzene Iodobenzene

1,2-Dichlorobenzene 1,2-Dibromobenzene 1,2-Diiodobenzene

1,3-Dichlorobenzene 1,3-Dibromobenzene 1,3-Diiodobenzene

 








 








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Molecules/Chlorine




 








 













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Last Modified 7 April 2011