Cl2HC-CH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in 1,1-Dichloroethane
	Calculation of the chlorine nqcc's in 1,1-dichloroethane was made on the substitution molecular structure of Sugie et al. [1].  These nqcc's are given in Tables 1 - 3.  Structure parameters are given in Table 4, atomic coordinates in Table 5.
	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,3p) model for calculation of the chlorine nqcc's.
	Table 1.  Chlorine nqcc's in 35Cl2HC-CH3 (MHz).  Calculation was made on the rs  structure of Sugie et al. [1].     Calc. Expt.     35Cl Xaa - 40.01 Xbb 11.25 Xcc 28.76 Xab* ± 44.42 Xac* ± 25.32 Xbc* - 16.04   RSD 0.49 (1.1 %)   Xxx 35.96 Xyy 38.40 Xzz - 74.36 ETA 0.033 Øz,CCl 1.11
	* The algebraic signs of the off-diagonal nqcc's depend on the orientation of the molecule with respect to positive/negative sense of the a,b,c axes.  Here,  Xbc is negative, while for one Cl, Xab and Xac are both positive, and for the other, both negative. The product XabXacXbc is negative, independent of positive/negative sense of a,b,c axes.
	Table 2.  Chlorine nqcc's in 35Cl37ClHC-CH3 (MHz).  Calculation was made on the rs  structure of Sugie et al. [1].     Calc. Expt.     35Cl Xaa - 38.47 Xbb   9.74 Xcc 28.73 Xab - 45.25 Xac - 25.08 Xbc - 16.50   RSD 0.49 (1.1 %)   37Cl Xaa - 32.72 Xbb   9.99 Xcc 22.73 Xab 34.35 Xac 20.07 Xbc - 12.27   RSD 0.44 (1.1 %)
	Table 3.  37Cl nqcc's in 35Cl37ClHC-CH3 (MHz).  Calculation was made on the rs  structure of Sugie et al. [1].     Calc. Expt.     37Cl Xaa - 40.01 Xbb 11.25 Xcc 28.76 Xab* ± 44.42 Xac* ± 25.32 Xbc* - 16.04   RSD 0.44 (1.1 %)   Xxx 35.96 Xyy 38.40 Xzz - 74.36 ETA 0.033 Øz,CCl 1.11
	Table 4. 1,1-Dichloroethane.  Structure parameters, rs [1] (Å and degrees).   Complete structure, including dihedral angles, is given here in Z-matrix format.   CCl 1.775(1) CC 1.517(3) CCCl 110.78(16) ClCCl 110.45(12) CH(6) 1.085(2) CH(5) 1.100(5) CH(3,4) 1.098(27) CCH(6) 109.16(38) CCH(5) 109.16(38) CCH(3,4) 109.0(29)
	[1] M.Sugie, M.Kato, C.Matsumura, and H.Takeo, J.Mol.Struct. 413-414,487(1997).
	ClH2C-CH3		ClH2C-CHF2		ClF2C-CH3		ClF2C-CHF2
	ClH2C-CH2F		ClH2C-CF3		ClF2C-CH2F		ClF2C-CF3
	ClFHC-CF3		Cl3C-CH3		Cl3C-CF3
	ClFHC-CH3		gauche-ClH2C-CH2Cl
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	Molecules/Chlorine
						CH3CHCl2.html
						Last Modified 27 March 2006