CH3CCl2CH3




























 







Chlorine


Nuclear Quadrupole Coupling Constants


in 2,2-Dichloropropane


 








 








 








Complete chlorine NQCC tensors in 2,2-dichloropropane were measured, and an reSE structure derived  by Białkowska-Jaworska, et al. [1].


 









Calculation of the chlorine nqcc's in was made here on this reSE structure with CH3 geometry given by MP2/aug-cc-pVTZ partial optimization with heavy atom parameters held fixed.  Calculated and experimental NQCC tensors are compared below in Tables 1 - 3, structure parameters are given in Table 4.


 








In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; 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 nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine efg's/nqcc's.


 








 








 
   







Table 1. Chlorine nqcc's in CH3-C35Cl2-CH3 (MHz).
   










Calc.
Expt. [1]
   







35Cl Xaa - 37.64 - 37.2143(6)


Xbb
  0.02
- 0.2241(5)


Xcc
37.62
37.4384(5)


Xab ± 51.14 -
51.072(28)


 







RMS
0.30 (1.2 %)




RSD
0.49 (1.1 %)



 







Xxx
35.68
35.599(26)



Xyy
37.62
37.4384(5)



Xzz - 73.30 -
73.037(26)



ETA
0.0264
0.0252(4)



Øz,b
55.11
54.954(5)



Øb,CCl
54.07
54.07(5)



Øz,CCl
  1.04
  0.88(5)


 







 








 








   







Table 2. Chlorine nqcc's in CH3-C35Cl37Cl-CH3 (MHz).
   










Calc.
Expt. [1]
   







35Cl Xaa - 35.05 - 34.6036(20)


Xbb
- 2.57
- 2.8333(16)


Xcc
37.62
37.4369(16)


Xab
52.02
51.96(18)


 







RMS
0.31 (1.3 %)




RSD
0.49 (1.1 %)



 






37Cl Xaa -
31.67
-
31.3483(23)



Xbb
  2.02

  1.8404(19)



Xcc
29.65

29.5080(19)



Xab -
39.51
-
39.37(21)


 








RMS
0.23 (1.1 %)





RSD
0.44 (1.1 %)



 







 









 









   







Table 3. Chlorine nqcc's in CH3-C37Cl2-CH3 (MHz).
   










Calc.
Expt.

   







37Cl Xaa - 29.66





Xbb
  0.01





Xcc
29.65





Xab ± 40.30




 







RSD
0.44 (1.1 %)



 







 









 



Table 4.  2,2-Dichloropropane.  Heavy atom reSE structure parameters [1], with CH3 geometry given by ropt = MP2/aug-cc-pVTZ partial optimization (Å and degrees).  







     reSE
  ropt

CCl 1.7906(2) CHs
1.0872

CC 1.5127(2) CHa
1.0895

ClCCl 108.14(2) CCHs 110.427

CCC 113.43(3) CCHa 109.245



HaCHa 109.449







 








 








[1] E.Białkowska-Jaworska, L.Pszczółkowski, and Z.Kisiel, J.Mol.Spectrosc. 308-309,20(2015).


 


H.Takeo, M.Sugie, and C.Matsumura, J.Mol.Struct. 352/353,267(1995):  Xaa = -36.7(5), Xbb = -0.2(5), Xcc = 36.9(5) MHz.


 








 








CH2CH2CHCl H2C=CCl2 CF2Cl2 Cl2O

CH2Cl2 CH3SiCl2CH3 BHCl2 SiH2Cl2

SiCl2 O=CCl2 SCl2 SCCl2

 








 








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Molecules/Chlorine




 








 













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Last Modified 8 Jan 2015