CH3CH2Cl PDF























 









Chlorine


Nuclear Quadrupole Coupling Constants


in Ethyl Chloride


 








 








 








Chlorine nqcc's in ethyl chloride and a substitution molecular structure were determined by Hayashi and Inagusa [1].  Calculation of the nqcc's was made here on this structure.  Calculated and experimental nqcc's are compared in Tables 1 and 2.  Structure parameters are given in Table 3.

 








Calculation was made also on molecular structures derived ab initio, with correction by the methods of the Lille team:  Results.

 








In Tables 1 and 2, 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 nqcc's. 

 








Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular symmetry plane.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 








 








 
   







Table 1.  35Cl nqcc's in CH3CH2Cl (MHz).  Calculation was made on the substitution molecular structure of Hayashi and Inagusa et al. [1].
   










Calc.
Expt. [1]
   







35Cl Xaa - 49.59 - 49.29(9)


Xbb
13.70
13.65


Xcc
35.89
35.64


|Xab|
42.85



 







RMS
0.23 (0.70 %)




RSD
0.49 (1.1 %)



 







Xxx
35.32
35.34 *


Xyy
35.89
35.64


Xzz - 71.22 - 70.98


ETA
0.008
0.004


z,a
26.78
26.85


a,CCl
25.96
25.96


z,CCl
  0.82
  0.89

 







 








* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.

 


















   







Table 2.  37Cl nqcc's in CH3CH2Cl (MHz).  Calculation was made on the substitution molecular structure of Hayashi and Inagusa et al. [1].
   










Calc.
Expt. [1]
   







37Cl Xaa - 39.29 - 39.11(8)


Xbb
11.00
10.94


Xcc
28.29
28.16


|Xab|
33.62



 







RMS
0.13 (0.50 %)




RSD
0.44 (1.1 %)



 







Xxx
27.84
27.83 *


Xyy
28.29
28.16


Xzz - 56.13 - 56.00


ETA
0.008
0.006


z,a
26.60
26.67


a,CCl
25.79
25.79


z,CCl
  0.82
  0.88

 







 








* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.

 








 

Table 3.  Molecular structure parameters, rs [1] ( and degrees).  Parameters derived from the substitution coordinates given in [1].
 


C(1)Cl 1.789
Z-Matrix C(1)C(2) 1.520

C(1)H 1.089

C(2)Hs 1.092

C(2)Ha 1.092

CCCl 111.02

HC(1)Cl 106.54

C(2)C(1)H 111.61

HC(1)H 109.26

C(1)C(2)Hs 109.27

C(1)C(2)Ha 110.44

HsC(2)Ha 109.23

HaC(2)Ha 108.21


 








 








[1] M.Hayashi and T.Inagusa, J.Mol.Struct. 220,103(1990).

 








W.Stahl, H.Dreizler, and M.Hayashi, Z.Naturforsch. 38a,1010(1983).


 









 









CH3Cl CH3CCl3 CH3CH2Br CH3CH2CN

CF2ClCH2F CF2ClCH3 CF2ClCHF2 CF2ClCF3

CH2ClCHF2 CH2ClCH2F CH3SiH2Cl CH3GeH2Cl

CH2ClCF3







 








 








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Molecules/Chlorine




 








 













CH3CH2Cl.html






Last Modified 13 July 2004