CH3CCl2CH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in 2,2-Dichloropropane
	Complete chlorine NQCC tensors in 2,2-dichloropropane were measured, and an reSE structure derived  by Białkowska-Jaworska, et al. [1].
	Calculation of the chlorine nqcc's in was made here on this reSE structure with CH3 geometry given by MP2/aug-cc-pVTZ partial optimization with heavy atom parameters held fixed.  Calculated and experimental NQCC tensors are compared below 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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.  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 efg's/nqcc's.
	Table 1. Chlorine nqcc's in CH3-C35Cl2-CH3 (MHz).     Calc. Expt. [1]     35Cl Xaa - 37.64 - 37.2143(6) Xbb   0.02 - 0.2241(5) Xcc 37.62 37.4384(5) Xab ± 51.14 - 51.072(28)   RMS 0.30 (1.2 %) RSD 0.49 (1.1 %)   Xxx 35.68 35.599(26) Xyy 37.62 37.4384(5) Xzz - 73.30 - 73.037(26) ETA 0.0264 0.0252(4) Øz,b 55.11 54.954(5) Øb,CCl 54.07 54.07(5) Øz,CCl   1.04   0.88(5)
	Table 2. Chlorine nqcc's in CH3-C35Cl37Cl-CH3 (MHz).     Calc. Expt. [1]     35Cl Xaa - 35.05 - 34.6036(20) Xbb - 2.57 - 2.8333(16) Xcc 37.62 37.4369(16) Xab 52.02 51.96(18)   RMS 0.31 (1.3 %) RSD 0.49 (1.1 %)   37Cl Xaa - 31.67 - 31.3483(23) Xbb   2.02   1.8404(19) Xcc 29.65 29.5080(19) Xab - 39.51 - 39.37(21)   RMS 0.23 (1.1 %) RSD 0.44 (1.1 %)
	Table 3. Chlorine nqcc's in CH3-C37Cl2-CH3 (MHz).     Calc. Expt.     37Cl Xaa - 29.66 Xbb   0.01 Xcc 29.65 Xab ± 40.30   RSD 0.44 (1.1 %)
	Table 4.  2,2-Dichloropropane.  Heavy atom reSE structure parameters [1], with CH3 geometry given by ropt = MP2/aug-cc-pVTZ partial optimization (Å and degrees).        reSE   ropt CCl 1.7906(2) CHs 1.0872 CC 1.5127(2) CHa 1.0895 ClCCl 108.14(2) CCHs 110.427 CCC 113.43(3) CCHa 109.245 HaCHa 109.449
	[1] E.Białkowska-Jaworska, L.Pszczółkowski, and Z.Kisiel, J.Mol.Spectrosc. 308-309,20(2015).
	H.Takeo, M.Sugie, and C.Matsumura, J.Mol.Struct. 352/353,267(1995):  Xaa = -36.7(5), Xbb = -0.2(5), Xcc = 36.9(5) MHz.
	CH2CH2CHCl		H2C=CCl2		CF2Cl2		Cl2O
	CH2Cl2		CH3SiCl2CH3		BHCl2		SiH2Cl2
	SiCl2		O=CCl2		SCl2		SCCl2
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	Molecules/Chlorine
						CH3CCl2CH3.html
						Last Modified 8 Jan 2015