CCl3CN

























 









Chlorine and Nitrogen


Nuclear Quadrupole Coupling Constants


in Trichloroacetonitrile


 








 


 





Calculation of the chlorine and nitrogen nqcc's in trichloroacetonitrile was made on a structure given by MP2/aug-cc-pVTZ(G03) optimization with empirical correction for the bond lengths (~ re).  These calculated nqcc's are shown in Tables 1 and 2.  Structure parameters are given in Table 3, atomic coordinates in Table 4, and rotational constants in Table 5.

 








In Table 1, Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given in Table 5, Xvv and Xww are the components along the v- and w- axes for the Cl atom in the uv-plane.  ETAQ = (Xvv - Xww)/Xuu Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The y-axis is chosen coincident with the w-axis.   (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.











In Table 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.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.











In Tables 1 and 2, RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's, which may be taken as a conservative estimate of the uncertainty in the calculated nqcc's.

 








   







Table 1.  Chlorine and nitrogen nqcc's in C35Cl3CN (MHz).  Calculation was made on the ~ re structure.

   








Calc.
Expt.

 







35Cl Xuu
28.20




ETAQ - 4.002




Xvv - 70.52



  Xww
42.32




Xuv
39.43



 







RSD
0.49 (1.1 %)



 







Xxx
42.01




Xyy
42.32




Xzz - 84.33




ETA
0.0037




z,u
70.69




u,CCl
71.10




z,CCl
  0.41



 






14N Xuu - 4.382



 







RSD
0.030 (1.3 %)



 







 








 








   







Table 2.  37Cl, 35Cl and 14N nqcc's in C37Cl35Cl2CN (MHz).  Calculation was made on the ~ re structure.

   








Calc.
Expt.

 







37Cl Xaa
- 8.33




Xbb - 25.02




Xcc
33.35




|Xab|
49.08



 







RSD
0.44 (1.1 %)



 







Xxx
33.11




Xyy
33.35




Xzz - 66.46




ETA
0.0037




z,a
49.82




a,C37Cl
50.23




z,C37Cl
  0.41



 






35Cl Xaa
39.53




Xbb
  2.78




Xcc - 42.31




Xab * - 10.02




Xac * 14.50




Xbc * 57.81




 






RSD
0.49 (1.1 %)




 





14N Xaa - 3.548




Xbb
1.357




Xcc
2.191




|Xab|
2.188




 






RSD
0.030 (1.3 %)



 







 








* The product XabXacXbc is negative.

 








 

 
Table 3.  CCl3CN Structure parameters, ~ re ( and degrees).
 



CCl 1.7671

C-C 1.4584

CN 1.1576

CCCl 108.90

ClCCl 110.04

C-CN 180.00


 








 






Table 4.  C35Cl3CN  Atomic coordinates, ~ re
 









 u ()
 v ()
 w ()









Cl - 0.5310
1.6718
0.0

Cl - 0.5310 - 0.8359 1.4478

C
0.0414
0.0
0.0

C
1.4999
0.0
0.0

N
2.6574
0.0
0.0


 








 













Table 5.  CCl3CN  Rotational Constants (MHz).







~ re (35,35,35) ~ re (37,35,35)






A     1723.6     1695.6

B     1673.0     1666.2

C     1673.0     1640.1



 








 









J.G.Baker, D.R.Jenkins, C.N.Kenney, and T.M.Sugden, Trams.Farad.Soc. 53,1397(1957):  CN = 1.158 , CC = 1.460 , CCl = 1.770 , and CCCl = 109o56'.


 









 








CHCl3 SiHCl3 CH3CCl3 CF3CCl3

CFCl3 PCl3 AsCl3 NCl3

CH3CN CF3CN OPCl3 SPCl3

 








 








Table of Contents




Molecules/Chlorine




 








 













CCl3CN.html






Last Modified 18 Oct 2007