p-CH3-C6H4-Cl




 






















 








Chlorine


Nuclear Quadrupole Coupling Constants


in p-Chlorotoluene


 








 








 


 





Chlorine nqcc's were calculated here on a molecular structure determined by B3P86/6-31G(3d,3p) optimization, assuming a plane of symmetry perpendicular to the plane of the ring.  These are compared with the experimental nqcc's [1] in Table 1.  Structure parameters are given in Table 2, atomic coordinates 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.  The nqcc y-axis is chosen coincident with the inertial b-axis, these are perpendicular to the symmetry plane of the molecule.  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.  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 p-Chlorotoluene (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   










Calc.
Expt. [1]
   







35Cl Xaa - 71.73 - 71.155(5)


Xbb
38.63
37.979(7) *



Xcc
33.10
33.176(7) *



|Xac|
  0.22



 







RMS

0.45 (0.94 %)





RSD
0.49 (1.1 %)



 






  Xxx
33.10
37.979(7)


Xyy
38.63
33.176(7)


Xzz - 71.73 -
71.155(5)



ETA
0.077




Øz,a
0.12




Øa,CCl
0.11




Øz,CCl
0.01



 






37Cl Xaa - 56.53 - 56.069(7)


Xbb
30.45
29.909(9) **



Xcc
26.08
26.160(9) **



|Xac|
  0.17




 






RMS

0.41 (1.1 %)





RSD
0.44 (1.1 %)



 







 








* Calculated here from experimental Xaa and Xbb - Xcc = 4.802(13) MHz.

** Calculated here from experimental Xaa and Xbb - Xcc = 3.749(16) MHz.

 








 
 


Table 2.  p-Chlorotoluene.  Molecular structure parameters, ropt (Å and degrees).
 



Ring C(1)C(2) 1.3953


C(2)C(3) 1.3889


C(3)C(4) 1.3885


C(4)Cl 1.7370


C(2)H(2) 1.0860


C(3)H(3) 1.0835


C(6)C(1)C(2) 117.99


C(1)C(2)C(3) 121.47


C(2)C(3)C(4) 119.12


C(3)C(4)C(5) 120.81


C(1)C(2)H(2) 119.49


C(2)C(3)H(3) 120.92

Methyl C(1)C(7) 1.5021


C(7)H(8) 1.0953


C(7)H(9,10) 1.0923


C(1)C(7)H(8) 111.06


C(1)C(7)H(9,10) 111.39



 








 
















Table 4.  p-Chlorotoluene.  Atomic coordinates, ropt.  Normal species.
(More figures are shown than are significant.)
 









  a (Å)
  b (Å)
  c (Å)









C(1)
1.918136
0.0
0.008982

C(2,6)
1.199437 ± 1.195973
0.008869

C(3,5) - 0.189441 ± 1.207376
0.003133

C(4) - 0.875142
0.0 - 0.001172

Cl - 2.612126
0.0 - 0.004485

H(2,6)
1.734315 ± 2.141093
0.015538

H(3,5) - 0.738499 ± 2.141458
0.005346

C(7)
3.420029
0.0 - 0.015294

H(8)
3.797132
0.0 - 1.043616

H(9,10)
3.826472 ± 0.884469
0.480401


 








 








[1] V.A.Shubert, D.Schmitz, and M.Schnell, Mol.Phys. 111,2189(2013).

 









G.E.Herberich, Z.Naturforsch. 22a,761(1967):  Xaa(35Cl) = -71.7(7) and Xaa(37Cl) = -56.6(13) MHz


 








 








o-Chlorotoluene Chlorobenzene

p-Bromotoluene
p-Iodotoluene

 








 








Table of Contents





Molecules/Chlorine




 








 













4ClToluene.html






Last Modified 5 Aug 2013