CHCl2-SiH3



 



















 





 









Chlorine


Nuclear Quadrupole Coupling Constants

in Dichloromethylsilane


 








 








 








Calculation of the chlorine nqcc tensors in dichloromethylsilane 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.  Øz,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-SiH3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].
 
 









Calc

Expt

 
 






35Cl Xaa
12.71



Xbb -
40.75



Xcc
28.04



Xab +/-
42.66




Xac
17.62




Xbc -/+
28.84




 






RSD
0.49 (1.1 %)



 






Xxx
35.75




Xyy
39.64




Xzz - 75.39




ETA
0.052




Øz,CCl
0.64





 






 








 








 
 






Table 2.  Chlorine nqcc's in CH35Cl37Cl-SiH3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].
 
 









Calc

Expt

 
 






35Cl Xaa
10.58




Xbb -
38.56




Xcc
27.98




Xab +/-
43.91





Xac -/+ 15.86





Xbc
29.93





 






RSD
0.49 (1.1 %)



 





37Cl Xaa -
50.74





Xbb
28.56





Xcc
22.18





Xab -/+
2.30





Xac -/+ 26.52





Xbc
0.38













RSD

0.44 (1.1 %)












 








 








 
 






Table 3.  Chlorine nqcc's in CH37Cl2-SiH3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].
 
 









Calc

Expt

 
 






37Cl Xaa -
32.12




Xbb
  9.98




Xcc
22.14



Xab +/-
33.66




Xac -/+ 22.67




Xbc
13.87




 






RSD
0.49 (1.1 %)



 






Xxx
28.17




Xyy
31.24




Xzz - 59.42




ETA
0.052




Øz,CCl
0.64





 






 








 








 

Table 4. Dichloromethylsilane.  Molecular structure parameters, estimated ro [1] (Å 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
 H  1  B5  2  A4  3  D3
 H  1  B6  2  A5  3  D4
 H  1  B7  2  A6  3  D5



B1   1.900
B2   1.093
B3   1.783
B4   1.783
B5   1.477
B6   1.480
B7   1.480
A1   112.2
A2   110.2
A3   110.2
A4   108.0
A5   108.0
A6   108.0
D1  -118.3
D2   118.3
D3   180.0
D4    -59.82
D5     59.82







 








 








[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-SiF3 CH2Cl-SiF3


 








 








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Molecules/Chlorine




 








 













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Last Modified 2 Feb 2014