4-Cl-C6H4CN



 

 








Nitrogen and Chlorine


Nuclear Quadrupole Coupling Constants

in 4-Chlorobenzonitrile


 







 

 


 




Calculation was made of the nitrogen and chlorine nqcc tensors in 4-chlorobenzonitrile on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These are given in Table 1.  Structure parameters are given in Table 2, atomic coordinates in Table 3, and rotational constants in Table 4.
 
In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; subscripts 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.  ETA = (Xxx - Xyy)/Xzz
RSD is the calibration residual standard deviation of the model for calculation of the nqcc's.
 

 







   







Table 1.  Nitrogen and Chlorine nqcc's in 4-Chlorobenzonitrile (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
 




Calc.
Expt. [1]
   
 





14N Xaa(zz) - 4.257
Xbb(xx) 2.341
Xcc(yy) 1.916
ETA - 0.100
   
RSD 0.030 (1.3 %)
   
35Cl Xaa(zz) - 72.52 - 64.0(9) *
Xbb(xx) 40.36 29.4(118)
Xcc(yy) 32.16 34.6
ETA - 0.113
 
RSD 0.49 (1.1 %)
 
37Cl Xaa(zz) - 57.15
Xbb(xx) 31.81
Xcc(yy) 25.34
  ETA - 0.113
 
RSD 0.44 (1.1 %)
 
 
* "These parameters are heavily correlated mutually and the error limits given by the least squares procedure for few lines are optimistic." [1]
 
 
Table 2.  4-Chlorobenzonitrile.  Molecular structure parameters, ropt (Å and degrees).  Z-Matrix.
 

C(1)C(2) 1.3987
C(2)C(3) 1.3853
C(3)C(4) 1.3912
C(6)C(1)C(2) 119.88
C(1)C(2)C(3) 120.14
C(2)C(3)C(4) 119.29
C(3)C(4)C(5) 121.26
 
C(1)C(7) 1.4276
C(7)N 1.1582
C(1)C(7)N 180 (sym)
C(2)H 1.0836
Point Group: C2V C(1)C(2)H 119.67
C(3)H 1.0830
C(2)C(3)H 120.77


 
 
Table 3.  4-Chlorobenzonitrile.  Atomic coordinates, ropt.  Normal species.
 
 a (Å)  b (Å)
C(1) - 1.5301 0 (sym)
C(2,6) - 0.8295 ± 1.210565
C(3,5) 0.5558 ± 1.2124
C(4) 1.2381 0
H(9,13) - 1.3756 ± 2.1465
H(10,12) 1.1087 ± 2.1438
C(7) - 2.9577 0
N(8) - 4.1159 0
Cl(11) 2.9665 0
 
 

Table 4.  4-Chlorobenzonitrile.  Rotational Constants (MHz).  Normal species.
 
Calc ropt       Expt. [1]
A 5678.4     5645.0(14)
B   695.5       693.275(4)
C   619.6       617.345(4)


 
[1] M.Onda, N.Saegusa, and I.Yamaguchi, J.Mol.Struct. 145,185(1986).
 
 

Benzonitrile 1,2-Chlorofluorobenzene

Chlorobenzene 1,2-Dichlorobenzene
ortho-Tolunitrile ortho-Fluorobenzonitrile
2-Chlorobenzonitrile 3-Chlorobenzonitrile
 
 

Table of Contents





Molecules/Nitrogen




Molecules/Chlorine



 

 













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Last Modified 20 June 2006