1,3-Dibromobenzene


 
 
 

 






Bromine


Nuclear Quadrupole Coupling Constants


in 1,3-Dibromobenzene


 







 
 
Bromine nqcc tensors were calculated here on a molecular structure given by PBE1PBE/ 6-31G(3d,3p) optimization.  These calculated nqcc's are given in Tables 1 - 3.  Structure parameters are given in Table 4,  rotational constants and dipole moments in Table 5.
 
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/TZV(3df,2p) 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.  Bromine nqcc's in the 79,79 species of 1,3-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.
   










Calc.
Expt.
   






79Br Xaa 348.86
Xbb - 82.66
Xcc - 266.20
Xab ± 375.41
 
RSD 1.58 (0.39 %)
 
Xxx - 299.89
Xyy - 266.20
Xzz 566.09
ETA - 0.0595
Øz,a 30.06
Øa,CBr 30.19
Øz,CBr   0.13
 

 
 
   







Table 2.  Bromine nqcc's in the 79,81 species of 1,3-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.
   










Calc.
Expt.
   






79Br Xaa 346.83
Xbb - 80.63
Xcc - 266.20
Xab +/- 376.57
 
RSD 1.58 (0.39 %)
 
81Br Xaa 293.15
Xbb - 70.75
Xcc - 222.40
Xab -/+ 312.66
 
RSD 1.38 (0.40 %)
 
 
 
   







Table 3.  Bromine nqcc's in the 81,81 species of 1,3-Dibromobenzene (MHz).  Calculation was made on the PBE1PBE/6-31G(3d,3p) ropt molecular structure.
   










Calc.
Expt.
   






81Br Xaa 291.46
Xbb - 69.06
Xcc - 222.40
Xab ± 313.64
 
RSD 1.38 (0.40 %)
 
Xxx - 250.55
Xyy - 222.40
Xzz 472.95
ETA - 0.0595
Øz,a 30.06
Øa,CBr 30.19
Øz,CBr   0.13
 
 
 
 
Table 4.  1,3-Dibromobenzene.  Molecular structure parameters, PBE1PBE/6-31G(3d,3p) 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,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
 Br,1,B10,6,A9,5,180.,0
 Br,3,B11,2,A10,1,180.,0
      Variables:
 B1=1.38788317
 B2=1.38788317
 B3=1.38785573
 B4=1.38820749
 B5=1.38785573
 B6=1.08092582
 B7=1.08241589
 B8=1.08466763
 B9=1.08241589
 B10=1.87318358
 B11=1.87318358
 A1=118.71766966
 A2=121.19819951
 A3=118.99658006
 A4=121.19819951
 A5=120.64116517
 A6=120.15875018
 A7=119.5536144
 A8=120.15875018
 A9=119.63505733
 A10=119.16674316
 
 
 
Table 5.  1,3-Dibromobenzene (79,79).  Rotational constants (MHz) and non-zero dipole moment (D).
 
 Calc. Expt.
A 2226.54
B   380.66
C   325.08
 
b|   1.56

 
 
 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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Last Modified 7 April 2011