1,3-Diiodobenzene


 





 





 





 





 






Iodine


Nuclear Quadrupole Coupling Constants


in 1,3-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 1,3-Diiodobenzene (MHz).  Calculation was made on the ropt = PBE1PBE/6-31G(3d,3p) on C and H; 6-311G(3d) on I molecular structure.
   









Calc.
Expt.
   






127I Xaa - 1206.0




Xbb
  285.3




Xcc
  920.7




Xab ± 1268.4



 







RSD
15.2 (1.3 %)



 







Xxx
1011.0




Xyy
  920.7




Xzz - 1931.7




ETA - 0.0467




Øz,a
29.77




Øa,CBr
29.97




Øz,CBr
  0.20



 







 








 








 

Table 2.  1,3-Diiodobenzene.  Molecular structure parameters, ropt = PBE1PBE/6-31G(3d,3p) on C and H;  6-311G(3d) on I (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,2,B6,1,A5,6,180.,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,3,B11,2,A10,1,180.,0
      Variables:
 B1=1.39136274
 B2=1.39136274
 B3=1.39037715
 B4=1.38940021
 B5=1.39037715
 B6=1.08325788
 B7=1.08376914
 B8=1.08584127
 B9=1.08376914
 B10=2.10716594
 B11=2.10716594
 A1=118.42220009
 A2=121.3359625
 A3=119.01438229
 A4=121.3359625
 A5=120.78889996
 A6=120.46003952
 A7=119.56144483
 A8=120.46003952
 A9=119.42456201
 A10=119.23947549

 


 








 












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




 Calc. Expt.





A 1873.27

B   211.06

C   189.69

 


|µb|   1.62



 








 








 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