CH3ClC=CH2
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Chlorine


Nuclear Quadrupole Coupling Constants


in 2-Chloropropene


 








 








 








Calculation of the chlorine nqcc tensors in 2-chloropropene was made on a ropt and ~re molecular structures, where ropt is given by MP2/aug-cc-pVTZ(G03) optimization (assuming Cs symmetry) and ~re is ropt but with empirically corrected CCl, C-C, and C=C bond lengths.   Calculated nqcc's are compared with the experimental results of Fliege and Dreizler [1] in Tables 1 and 2.  (Earlier measurements of the nqcc's were made by Good et al. [2] and by Unland et al. [3].)  Structure parameters are given in Table 3, rotational constants in Table 4.

 








In Tables 1 and 2, 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.

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. 

 








 








 
   








Table 1. 35Cl nqcc's in 2-Chloropropene (MHz).  Calculation was made on ropt and ~re molecular strcutures.
   










Calc ropt
Calc ~re
Expt. [1]
   








Xaa - 68.39 - 68.19 - 68.072

Xbb
37.83
37.74
37.097

Xcc
30.56
30.45
30.975

|Xab|
  9.60
  9.72



 







RMS
0.52 (1.2 %)
0.49 (1.1 %)



RSD
0.49 (1.1 %)
0.49 (1.1 %)



 







Xxx
38.69
38.63



Xyy
30.56
30.45



Xzz - 69.25 - 69.08



ETA - 0.117 - 0.118



z,a
5.12
5.20



a,CCl
4.95
5.05



z,CCl
0.18
0.15



 








 








 








   








Table 2. 37Cl nqcc's in 2-Chloropropene (MHz).  Calculation was made on ropt and ~re molecular strcutures.
   










Calc ropt
Calc ~re
Expt. [1]
   








Xaa - 53.93
53.78 - 53.763

Xbb
29.85
29.78
29.370

Xcc
24.08
24.00
24.394

|Xab|
  7.37
  7.48



 







RMS
0.34 (0.96 %)
0.33 (0.92 %)



RSD
0.44 (1.1 %)
0.44 (1.1 %)



 







Xxx
30.50
30.44



Xyy
24.08
24.00



Xzz - 54.58 - 54.44



ETA - 0.117 - 0.118



z,a
5.00
5.07



a,CCl
4.82
4.92



z,CCl
0.18
0.15



 








 








 












Table 3.  2-Chloropropene.  Heavy atom structure parameters, ropt and ~re  ( and degrees).  Complete strcutres are given here in Z-matrix format.
 



ropt   ~re



ClC(2) 1.7446 1.7413
C(2)=C(4) 1.3329 1.3291
C(2)C(3) 1.4903 1.4896
ClC(2)C(3) 113.85 113.85
ClC(2)C(4) 119.71 119.71












 








 













Table 4.  2-Chloropropene.  Rotational Constants (MHz).  35Cl species.
 





   ropt    ~re    Expt. [1]






A 9 318.5 9 345.6 9 271.706(79)

B 4 994.7 5 011.3 4 983.816(45)

C 3 318.4 3 329.1 3 304.414(45)


 








 








[1] E.Fliege and H.Dreizler, Z.Naturforsch. 38a,1231(1983).

[2] W.Good, R.J.Conan Jr., A.Bauder, and Hs.H.Gnthard, J.Mol.Spectrosc. 41,381(1972).

[3] M.L.Unland, V.Weiss, and W.H.Flygare, J.Chem.Phys. 42,2138(1965).

 








"Identification of Trace 2-Chloropropene with a New Chirped Pulse Microwave Spectrometer" Z.Kisiel and J.Kosarzewski, Acta Phys. Pol. A. 131,311(2019).  Global fit, Table 2:  X aa = -68.1308(59), Xbb = 37.1638(67), Xcc = 30.967067(67) MHz.


 









 









H2C=CHCl H2C=CFCl c-ClHC=CHCl

c-FHC=CHCl t-FHC=CHCl H2C=CCl2

H2C=CClCN F2C=CHCl F2C=CCl2

(CH3)2C=CHCl Cl2C=CHCl F2C=CFCl

c-CH3HC=CHCl t-CH3HC=CHCl CH2ClHC=CH2

c-CH3FC=CHCl


 








 








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2ClPropene.html






Last Modified 23 March 2009