CH3CCl2CH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in 2,2-Dichloropropane
	Calculation of the chlorine nqcc's in 2,2-dichloropropane was made on a molecular structure consisting of the heavy atom substitution structure of Takeo et al. [1] with CH bond lengths and CCH angles given by MP2/6-31G(d,p) optimization with correction [2].
	In Table 1, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in CH3CCl2CH3 (MHz).     Calc. Expt. [1]     35Cl Xaa - 38.59 - 36.7(5) Xbb   0.88 - 0.2(5) Xcc 37.70 36.9(5) Xab ± 50.86   RMS 1.3 (5.4 %) RSD 0.49 (1.1 %)   Xxx 35.70 Xyy 37.70 Xzz - 73.41 ETA 0.027 Øz,b 55.6 Øb,CCl 54.4 Øz,CCl   1.2     37Cl Xaa - 30.41 Xbb   0.70 Xcc 29.72 Xab ± 40.09
	The angle between the two z-axes is 2.4o larger than the ClCCl angle.  This is typical of  the XCl2 dichloride moiety.
	Table 2.  Molecular structure parameters, heavy atom rs [1] (Å and degrees).  CH bond lengths and CCH angles given by MP2/6-31G(d,p) optimization with correction [2].  Hp lie in the CCC plane. CC 1.528 CCC 112.4 CCl 1.785 ClCCl 108.9 CHp 1.088 CH 1.090 CCHp 110.64 CCH 109.33
	[1] H.Takeo, M.Sugie, and C.Matsumura, J.Mol.Struct. 352/353,267(1995).
	[2] J.Demaison and G.Wlodarczak, Struct.Chem. 5,57(1994).
	CH2CH2CHCl		H2C=CCl2		CF2Cl2		Cl2O
	CH2Cl2		CH3SiCl2CH3		BHCl2		SiH2Cl2
	SiCl2		O=CCl2		SCl2		SCCl2
	Table of Contents
	Molecules/Chlorine
						CH3CCl2CH3.html
						Last Modified 4 June 2003