m-Cl-C6H4-CH3




 






























 








Chlorine

Nuclear Quadrupole Coupling Constants


in meta-Chlorotoluene


 








 








 

 





 Complete chlorine nqcc tensors have been determined by Nair et al. [1].

 








The nqcc's were calculated here on a structure determined by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are compared with the experimental values in Table 1.  Structure parameters (in Z-matrix format) are given in Table 2, rotational constants in Table 3.

 








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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 








RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental diagonal nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the nqcc's.

 








 








   






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









Calc.
Expt. [1] *
   






35Cl Xaa - 60.76 - 60.325(97)


Xbb
28.00
27.372(77) **


Xcc
32.76
32.953(77) **


Xab
32.82
32.48(63)


Xac
  0.03




Xbc
  0.01



 







RMS
0.46 (1.1 %)




RSD
0.49 (1.1 %)



 






  Xxx
38.82
38.090


Xyy
32.76
32.953


Xzz - 71.58 - 71.044


ETA - 0.0847




Øz,a
18.24




Øa,CCl
18.25




Øz,CCl
  0.01



 






37Cl Xaa - 48.30 - 47.913(85)


Xbb
22.48
21.933(63) ***


Xcc
25.82
25.920(63) ***


Xab
25.31
24.84(64)


Xac
  0.00




Xbc
  0.00




 






RMS
0.36 (1.1 %)




RSD
0.44 (1.1 %)



 







 








* Obtained from XIAM fit in Table 2 of Ref. [1].

** Calculated here from Xaa and Xbb -  Xcc = -5.58(12) MHz.
 
 *** Calculated here from Xaa and Xbb -  Xcc = -3.927(93) MHz.

 








 








 


Table 2.  meta-Chlorotoluene:  B3P86/6-31G(3d,3p) ropt structure parameters (Å and degrees). 
 



 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,5,B5,4,A4,3,D3,0
 Cl,1,B6,6,A5,5,D4,0
 H,4,B7,3,A6,2,D5,0
 H,5,B8,4,A7,3,D6,0
 H,6,B9,5,A8,4,D7,0
 H,2,B10,1,A9,6,D8,0
 C,3,B11,2,A10,1,D9,0
 H,12,B12,3,A11,2,D10,0
 H,12,B13,3,A12,2,D11,0
 H,12,B14,3,A13,2,D12,0




 B1=1.38808094
 B2=1.39535355
 B3=1.39506466
 B4=1.38948093
 B5=1.38890835
 B6=1.73754697
 B7=1.08551363
 B8=1.08490273
 B9=1.08305304
 B10=1.08450051
 B11=1.50238543
 B12=1.09507184
 B13=1.0919962
 B14=1.09243101
 A1=120.01881711
 A2=118.6224513
 A3=120.81167704
 A4=120.63197122
 A5=119.33382153
 A6=119.40843638
  A7=119.95306146
 A8=121.42975745
 A9=119.51614246
 A10=120.3155239
 A11=110.95337923
 A12=111.25867639
 A13=111.46526519
 D1=0.24743207
 D2=-0.24398838
 D3=0.09148989
 D4=179.7536431
 D5=179.62555595
 D6=179.88226168
 D7=179.79749516
 D8=179.78631052
 D9=-178.67539917
 D10=84.08328485
 D11=-156.32451438
 D12=-35.45765264
 
 
  



 








 








 



Table 3.  meta-Chlorotoluene:  35Cl Species rotational constants (MHz), ropt = B3P86/6-31G(3d,3p).
 





    ropt     Expt [1]






A    3353.
 3334.3188(40)

B    1195.
 1191.3515(11)

C      886.
   882.50133(59)



























[1] K.P.R.Nair, S.Herbers, A.Lesarri, and J.-U. Grabow, J.Mol.Spectrosc. 361,1(2019).

 







 








 








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1,2-Chlorofluorobenzene 1,2-Dichlorobenzene

cis-2-Chlorophenol trans-2-Chlorophenol

 








 








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Last Modified 1 June 2019