C6F5Cl




 






















 









Chlorine


Nuclear Quadrupole Coupling Constants


in 1-Chloropentafluorobenzene


 








 








 


 





The chlorine nqcc tensor in 1-chloropentafluorobenzene was determined by Osthoff et al. [1].   Calculation of the nqcc tensor was made here on an ropt structure given by B3P86/6-31G(3d,3p) optimization.  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters and rotational constants are given in Tables 2 and 3 respectively.

 








In Table 1,  RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  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 uncertainty in the calculated nqcc's.  

 








 








   







Table 1. Chlorine nqcc's in C6F5Cl (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   










Calc.
Expt. [1]
   







35Cl Xaa - 79.71 - 79.512(11)


Xbb
44.09
43.598(4)


Xcc
35.62
35.923(15)


ETA * - 0.106 -
0.0965


 







RMS
0.35 (0.66 %)




RSD
0.49 (1.1 %)



 






37Cl Xaa - 62.82 - 62.68(2)


Xbb
34.75
34.39(3)


Xcc
28.08
28.29(6)

  ETA * - 0.106 -
0.0973



 






RMS
0.26 (0.62 %)




RSD
0.44 (1.1 %)




 






 








* ETA = (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz.

 







 
 


Table 2.   C6X5Cl, X = F, H.   Molecular Structure Parameters ( and degrees).
 




X = F X = H





C(1)Cl 1.7086 1.7364

C(1)C(2) 1.3924 1.3895

C(2)C(3) 1.3885 1.3900

C(3)C(4) 1.3890 1.3903

C(2)X(2) 1.3247 1.0833

C(3)X(3) 1.3257 1.0848

C(4)X(4) 1.3240 1.0843

C(6)C(1)C(2) 118.74 121.30

C(1)C(2)C(3) 120.80 119.00

C(2)C(3)C(4) 119.87 120.47

C(3)C(4)C(5) 119.91 119.77

C(1)C(2)X(2) 120.41 119.87

C(2)C(3)X(3) 120.20 119.33





For further comparison, the B3P86/6-31G(3d,3p) optimized structure of benzene is CC = 1.3909 and CH = 1.0851 .



 








 












Table 3.  C6F5Cl Rotational Constants (MHz)  35Cl species
 




  Calc    Expt [1]





A 1031.09 1028.5412(2)

B   753.69   751.82072(17)

C   435.42   434.3531(3)


 








 








[1] A.A.Osthoff, R.A.Peebles, S.A.Peebles, G.S.Grubbs II, S.A.Cooke, B.H.Pate, J.L.Neill, and M.T.Muckle, Abstract, 64th Ohio State University Symposium on Molecular Spectroscopy, June 22-26, 2009.

 








 








Chlorobenzene 1,2-Chlorofluorobenzene

1,2-Dichlorobenzene 1,3-Chlorofluorobenzene

1,3-Dichlorobenzene 1,4-Chlorofluorobenzene

1,4-Dichlorobenzene cis-2-Chlorophenol

Fluorobenzene trans-2-Chlorophenol

Benzonitrile d1-Benzene











 








 








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Molecules/Chlorine




 








 













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Last Modified 1 July 2009