CHCl2-SiF3



 



















 





 









Chlorine


Nuclear Quadrupole Coupling Constants

in Dichloromethyltrifluorosilane


 








 








 








Calculation of the chlorine nqcc tensors in dichloromethyltrifluorosilane was made on estimated ro molecular structure of Guirgis et al. [1].  These nqcc's are given 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.  z,CCl (degrees) is the angle between the principal z-axis of the nqcc tensor and the CCl bond axis.  ETA = (Xxx - Xyy)/Xzz.

RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the chlorine efg's/nqcc's.

 









 







 
 
 






Table 1.  Chlorine nqcc's in CH35Cl2-SiF3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].
 
 









Calc

Expt

 
 






35Cl Xaa
13.58



Xbb -
42.75



Xcc
29.17



Xab +/-
43.70




Xac
18.35




Xbc -/+
30.62




 






RSD
0.49 (1.1 %)



 






Xxx
36.94




Xyy
41.47




Xzz - 78.41




ETA
0.058




z,CCl
0.80





 






 








 








 
 






Table 2.  Chlorine nqcc's in CH35Cl37Cl-SiF3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].
 
 









Calc

Expt

 
 






35Cl Xaa
16.45




Xbb -
45.61




Xcc
29.16




Xab +/-
41.70





Xac
17.31





Xbc -/+
31.24





 






RSD
0.49 (1.1 %)



 





37Cl Xaa
  8.33





Xbb -
31.34





Xcc
23.01





Xab +/-
35.86





Xac
15.26





Xbc -/+
23.62













RSD

0.44 (1.1 %)












 








 








 
 






Table 3.  Chlorine nqcc's in CH37Cl2-SiF3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].
 
 









Calc

Expt

 
 






37Cl Xaa
10.69




Xbb -
33.69



Xcc
23.00



Xab +/-
34.45




Xac
14.46




Xbc -/+
24.13




 






RSD
0.49 (1.1 %)



 






Xxx
29.11




Xyy
32.69




Xzz - 61.80




ETA
0.058




z,CCl
0.80





 






 








 








 

Table 4. Dichloromethyltrifluorosilane.  Molecular structure parameters, estimated ro ( and degrees).
 


 Si            
 C  1  B1
 H  2  B2  1  A1
 Cl 2  B3  1  A2  3  D1
 Cl 2  B4  1  A3  3  D2
 F  1  B5  2  A4  3  D3
 F  1  B6  2  A5  3  D4
 F  1  B7  2  A6  3  D5



B1   1.861
B2   1.090
B3   1.782
B4   1.782
B5   1.561
B6   1.565
B7   1.565
A1   111.3
A2   109.4
A3   109.4
A4   111.2
A5   109.9
A6   109.9
D1  -118.3
D2   118.3
D3   180.0
D4    -59.356228
D5     59.356228







 








 








[1] G.A.Guirgis, S.S.Panikar, A.M.El Defrawy, V.F.Kalasinsky, J.R.Durig, J.Mol.Struct. 922,93(2009).


 








 








CH2Cl-SiH3 CHCl2-SiH3 CH2Cl-SiF3 CHCl2-CH3


 








 








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Last Modified 2 Feb 2014