Cl2HC-CF3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in 1,1-Dichloro-2,2,2-Trifluoroethane
	Calculation of the chlorine nqcc's in 1,1-dichloro-2,2,2-trifluoroethane was made on a structure given by MP2/aug-cc-pVTZ(G03) optimization with empirical correction for the C-C and CCl and CF bond lengths (~ re).  These are compared with the experimental nqcc's [1] in 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.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's.  RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,3p) model for calculation of the chlorine nqcc's.
	Table 1.  Chlorine nqcc's in 35Cl2HC-CF3 (MHz).  Calculation was made on the ~ re structure.     Calc. Expt. [1]     35Cl Xaa 12.29 12.385(35) Xbb - 42.56 - 42.284(31) Xcc 30.27 29.899 ** |Xab| * 46.62 |Xac| * 17.31 |Xbc| * 29.62   RMS 0.27 (0.97 %) RSD 0.49 (1.1 %)   Xxx 38.91 Xyy 41.00 Xzz - 79.91 ETA 0.026 Øz,CCl 0.51
	* The product XabXacXbc is negative.
	** Calculated here from zero trace condition.
	Table 2.  Chlorine nqcc's in 35Cl37ClHC-CF3 (MHz).  Calculation was made on the ~ re structure.     Calc. Expt. [1]     35Cl Xaa 18.02 17.639(51) Xbb - 48.29 - 47.670(67) Xcc 30.27 30.031 ** |Xab| * 42.74 |Xac| * 15.39 |Xbc| * 30.68   RMS 0.44 (1.4 %) RSD 0.49 (1.1 %)   37Cl Xaa   4.81   4.701(54) Xbb - 28.68 - 28.331(83) Xcc 23.87 23.630 ** |Xab| * 39.21 |Xac| * 15.10   |Xbc| * 22.41   RMS 0.25 (1.3 %) RSD 0.44 (1.1 %)
	* The product XabXacXbc is negative.
	** Calculated here from zero trace condition.
	Table 3.  Chlorine nqcc's in 37Cl2HC-CF3 (MHz).  Calculation was made on the ~ re structure.     Calc. Expt.     37Cl Xaa   9.68 Xbb - 33.55 Xcc 23.87 |Xab| * 36.75 |Xac| * 13.64 |Xbc| * 23.33   RSD 0.44 (1.1 %)   Xxx 30.66 Xyy 32.31 Xzz - 62.98 ETA 0.026 Øz,CCl 0.51
	* The product XabXacXbc is negative.
	Table 4. 1,1-Dichloro-2,2,2-Trifluoroethane.  Selected structure parameters, ~ re (Å and degrees).   The complete structure is given here in Z-matrix format.   CCl 1.7568 CC 1.5272 CCCl 109.85 ClCCl 111.93 CH 1.0856 CF(5) 1.3238 CF(3,4) 1.3309 CCH 108.25 CCF(5) 112.33 Click on image to enlarge. CCF(3,4) 109.76
	[1] I.Merke, J.-U.Grabow, N.Heineking, and W.Stahl, Z.Naturforsch. 46a,799(1991).
	Cl2HC-CH3		ClH2C-CH3		ClH2C-CHF2		ClF2C-CH3
	ClH2C-CH2F		ClH2C-CF3		ClF2C-CH2F		ClF2C-CHF2
	ClFHC-CF3		Cl3C-CH3		Cl3C-CF3		ClF2C-CF3
	ClFHC-CH3		gauche-ClH2C-CH2Cl
	Table of Contents
	Molecules/Chlorine
						CF3CHCl2.html
						Last Modified 2 Dec 2007