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.  Ø (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.  Ø (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 Øz,u 70.69 Øu,CCl 71.10 Øz,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 Øz,a 49.82 Øa,C37Cl 50.23 Øz,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 (Å 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 (Å)  v (Å)  w (Å) 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 Å, CC = 1.460 Å, CCl = 1.770 Å, 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