Cl-C6H4-CH=CH2




























 








Chlorine

Nuclear Quadrupole Coupling Constants


in p-Chlorostyrene


  (4-chlorovinylbenzene)


 








 

 





Chlorine nqcc tensors in p-chlorostyrene were calculated here on an ropt molecular structure given by B3P86/6-31G(3d,3p) optimization, assuming a plane of symmetry coincident with the plane of the ring [1].  These calculated nqcc's are given 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.  The nqcc y-axis is chosen coincident with the inertial c-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 efg's/nqcc's.

 








 








   






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









Calc.
Expt.
   






35Cl Xaa - 70.89




Xbb
38.30




Xcc
32.59




|Xab|
  9.24



 







RMS






RSD
0.49 (1.1 %)



 






  Xxx
39.07




Xyy
32.59




Xzz - 71.66




ETA -
 0.090




Øz,a
4.80




Øa,CCl
4.80




Øz,CCl
0.006



 






37Cl Xaa - 55.89




Xbb
30.20




Xcc
25.68




|Xab|
  7.16




 






RMS






RSD
0.44 (1.1 %)



 







 








 







 
 



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






 Cl
 C,1,B1
 C,2,B2,1,A1
 C,2,B3,1,A2,3,D1,0
 C,3,B4,2,A3,1,D2,0
 H,3,B5,2,A4,1,D3,0
 C,4,B6,2,A5,1,D4,0
 H,4,B7,2,A6,1,D5,0
 C,5,B8,3,A7,2,D6,0
 H,5,B9,3,A8,2,D7,0
 H,7,B10,4,A9,2,D8,0
 C,9,B11,5,A10,3,D9,0
 C,12,B12,9,A11,5,D10,0
 H,12,B13,9,A12,5,D11,0
 H,13,B14,12,A13,9,D12,0
 H,13,B15,12,A14,9,D13,0










 B1=1.73418928
 B2=1.38789256
 B3=1.39168047
 B4=1.38774003
 B5=1.08330077
 B6=1.38450674
 B7=1.08341124
 B8=1.39925688
 B9=1.08586515
 B10=1.08446469
 B11=1.46426396
 B12=1.33397731
 B13=1.08841428
 B14=1.08385438
 B15=1.08532554
  A1=119.69458419
 A2=119.50343387
 A3=119.0018861
 A4=120.01306026
 A5=119.38342383
 A6=119.78316302
 A7=121.70520516
 A8=119.14679289
 A9=118.65060447
 A10=119.03375512
 A11=127.20264103
 A12=114.599583
 A13=120.83441705
 A14=122.73078022

  D1=180.
 D2=180.
 D3=0.
 D4=180.
 D5=0.
 D6=0.
 D7=180.
 D8=180.
 D9=180.
 D10=180.
 D11=0.
 D12=180.
 D13=0.








 








 













Table 3.  p-Chlorostyrene.  Rotational constants (MHz). 35Cl species.
 





Calc/ropt Expt






A
   5049


B
     693


C
     610



 








 








[1] W.M.Ralowski, P.J.Mjöberg, and S.O.Ljunggren, J.Mol.Struct. 31,169(1976): "The molecule was found to be planar in the ground state"

 








 








Chlorobenzenep-Chlorotoluene 4-Chlorophenol

1-Chloro-4-fluorobenzene
 4-Chlorobenzonitrile

 








 








Table of Contents





Molecules/Chlorine




 








 













4Clstyrene.html






Last Modified 7 June 2014