CH2Cl-SiF3



 



















 





 









Chlorine


Nuclear Quadrupole Coupling Constants

in Chloromethyltrifluorosilane


 








 








 








Calculation of the chlorine nqcc tensors in chloromethyltrifluorosilane was made on estimated ro molecular structure of Guirgis et al. [1].  These nqcc's are given Table 1.  Structure parameters are given in Table 2.

 








In Table 1, 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.

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 CH2Cl-SiF3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].
 
 









Calc

Expt

 
 






35Cl Xaa -
39.12



Xbb
- 1.08




Xcc
40.20



Xab
55.90




 






RSD
0.49 (1.1 %)



 






Xxx
38.95




Xyy
40.20




Xzz -
79.15




ETA
0.016




Øz,a
35.61





Øa,CCl
36.62





Øz,CCl
  1.01





 





37Cl Xaa -
30.90





Xbb
- 0.78





Xcc
31.68





Xab
44.03





 







RSD

0.44 (1.1 %)




 







 








 








 

Table 2. Chloromethyltrifluorosilane.  Molecular structure parameters, estimated ro [1] (Å and degrees).
 


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



B1   1.845
B2   1.786
B3   1.565
B4   1.565
B5   1.570
B6   1.092
B7   1.092
A1   110.7
A2   111.7
A3   111.7
A4   109.3
A5   110.5
A6   110.5
D1     60.64254
D2    -60.64254
D3   180.0
D4   120.33961
D5  -120.33961







 








 








[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 CHCl2-SiF3 CH2Cl-CH3


 








 








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Last Modified 3 Feb 2014