1,4-Chlorofluorobenzene




 









Chlorine


Nuclear Quadrupole Coupling Constants


in 1,4-Chlorofluorobenzene


 







 
 
Chlorine nqcc's in 1,4-chlorofluorobenzene were calculated on the B3P86/6-31G(3d,3p) optimized molecular structure.  These are compared with the experimental nqcc's of Peebles and Peebles [1] in Table 1.  Structure parameters and atomic coordinates respectively are given in Tables 2 and 3.
 
In Table 1, RMS is the root mean square difference between calculated and experimental nqcc's (percent of average absolute experimental nqcc).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.  Subscripts a,b,c refer to the principal axes of the inertia tensor.  ETA =  (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz.

 







 
 
   







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










Calc.
Expt. [1]
   






35Cl Xaa - 72.71 - 72.170(17)
Xbb 38.96 38.37
Xcc 33.76 33.80
ETA - 0.072
 
RMS 0.46 (0.96 %)
RSD 0.49 (1.1 %)
   
37Cl Xaa - 57.30 - 56.937(62)
Xbb 30.70 30.29
Xcc 26.60 26.65
 
RMS 0.32 (0.84 %)
RSD 0.44 (1.1 %)
 

 
 
Table 2.  Molecular structure parameters, ropt (Å and degrees).
 
C(1)Cl(1) 1.7353

C(1)C(2) 1.3899
C(2)C(3) 1.3891
C(3)C(4) 1.3846
C(4)F(4) 1.3415
C(2)H(2) 1.0830
C(3)H(3) 1.0834
C(6)C(1)C(2) 121.12
C(1)C(2)C(3) 119.51
C(2)C(3)C(4) 118.83
C(3)C(4)C(5) 122.19
C(1)C(2)H(2) 119.94
C(2)C(3)H(3) 121.43
 
For comparison,  the B3P86/6-31G(3d,3p) optimized structure of benzene is CC = 1.3909 Å and CH = 1.0851 Å.
 
 
Table 4. Atomic Coordinates, ropt
(More figures are shown than are significant.)
  a (Å)   b (Å)
Cl(1) 2.669909 0.0
C(1) 0.934577 0.0
C(2,6) 0.251428 ± 1.210400
C(3,5) - 1.137681 ± 1.212155
C(4) - 1.806922 0.0
F(4) - 3.148393 0.0
H(2,6) 0.803069 ± 2.142437
H(3,5) - 1.701546 ± 2.137307
 
The Kraitchman substitution a-coordinate of the Cl atom was determined by Peebles and Peebles, and is 2.671 Å (b = c = 0 by symmetry).
 
 
[1] S.A.Peebles and R.A.Peebles, J.Mol.Struct. 607,19(2002).
 
 

Chlorobenzene 1,4-Dichlorobenzene

1,2-Dichlorobenzene 1,2-Chlorofluorobenzene
1,3-Dichlorobenzene 1,3-Chlorofluorobenzene
cis-2-Chlorophenol trans-2-Chlorophenol
 

 








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Last Modified 14 March 2006