CH2Cl-C(=O)-CH2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in 1,3-Dichloroacetone
	Calculations of the chlorine nqcc's in 1,3-dichloroacetone were made on structures given by MP2/6-311+G(3df,3pd) optimization with approximate re C-C, C=O, and CCl bond lengths, and by MP2/aug-cc-pVTZ optimization with approximate re C-C, C=O, and CCl bond lengths.  These calculated nqcc's are shown in Tables 1 - 3.  Structure parameters are given in Table 4, rotational constants 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 z-principal axis and the CCl axis.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of the model for calculation of the nqcc's, which may be taken as an estimate of uncertainty in the calculated nqcc's.
	Table 1.  Cl nqcc's in CH235Cl-C(=O)-CH235Cl (MHz).  Calculation was made on structures given by (1) MP2/6-311+G(3df,3pd), and (2) MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.     Calc (1) Calc (2) Expt     Xaa 14.74 14.30 Xbb - 15.82 - 15.03 Xcc   1.08   0.72 Xab ± 36.59 ± 36.62 Xac - 27.87 - 28.26 Xbc ± 44.51 ± 44.36   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 36.31 36.28 Xyy 39.65 39.61 Xzz - 75.96 - 75.89 ETA 0.0440 0.0438 Øz,CCl 0.64 0.63
	Table 2.  Cl nqcc's in CH235Cl-C(=O)-CH237Cl (MHz).  Calculation was made on structures given by (1) MP2/6-311+G(3df,3pd), and (2) MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.     Calc (1) Calc (2) Expt     Xaa (35Cl) 16.77 16.30 Xbb - 17.80 16.96 Xcc   1.03   0.67 Xab - 35.67 - 35.75 Xac - 26.63 - 27.06 Xbc - 45.27 - 45.12   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xaa (37Cl)   9.70   9.40 Xbb - 10.86 - 10.27 Xcc   1.16   0.87 Xab 29.68 29.66 Xac - 22.97 - 23.25 Xbc 34.27 34.17   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  Cl nqcc's in CH237Cl-C(=O)-CH237Cl (MHz).  Calculation was made on structures given by (1) MP2/6-311+G(3df,3pd), and (2) MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.     Calc (1) Calc (2) Expt     Xaa 11.35 11.01 Xbb - 12.47 - 11.84 Xcc   1.11   0.83 Xab ± 29.05 ± 29.07 Xac - 22.02 - 22.33 Xbc ± 34.90 ± 34.79   RSD 0.44 (1.1 %) 0.44 (1.1 %)   Xxx 28.62 28.59 Xyy 31.25 31.22 Xzz - 59.87 - 59.81 ETA 0.0440 0.0438 Øz,CCl 0.64 0.63
	Table 4.  CH2Cl-C(=O)-CH2Cl.  Selected structure parameters (Å and degrees).  r(1) = MP2/6-311+G(3df,3pd), and r(2) = MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.  Complete structures are given here in Z-matrix format.   Point Group C2   r(1)   r(2) C(1)O 1.2092 1.2098 C(1)C(3) 1.5140 1.5127 C(1)C(4) 1.5140 1.5127 C(3,4)Cl 1.7783 1.7797 C(3)C(1)C(4) 118.31 118.48 C(3)C(1)O 120.84 120.76 C(4)C(1)O 120.84 120.76 C(1)C(3,4)Cl 110.77 110.44 ClC(3,4)C(1)O 129.81 129.52
	Table 5.  CH2Cl-C(=O)-CH2Cl.  Rotational Constants (MHz).  Normal species.  r(1) = MP2/6-311+G(3df,3pd), and r(2) = MP2/aug-cc-pVTZ optimization, each with approximate re bond lengths.     r(1)   r(2)  Expt A 2671.3 2684.0 B 1760.5 1754.9 C 1194.0 1195.4
	g-CH2Cl-C(=O)-CH3		CF2Cl-C(=O)-CF2Cl		g-CF2Cl-C(=O)-CF3
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	Molecules/Chlorine
						CH2ClCOCH2Cl.html
						Last Modified 14 April 2010