ClCH2C(=O)Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chloroacetyl Chloride
	Calculation of the Cl nqcc tensors in chloroacetyl chloride was made here on a structure given by MP2/aug-cc-pVTZ optimization with ~re CCl, C-C, and C=O bond lengths.  These are compared with the esperimental nqcc's of Van Eijck and Kaleveld in Tables 1 - 5.  Structure parameters are given in Table 6, rotational constants in Table 7.
	In Tables 1 - 5, subscripts a,b,c refer to the principal axes of the inertia tensor;  subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root measn square difference between calculated and experimental diagonal nqcc's (percent of the average of the absolute experimental nqcc's).  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.
	Table 1.  35Cl(1) nqcc's in 35ClCH2C(=O)35Cl(1) (MHz).  Calculation was made on the ~re molecular structure.     Calc. Expt. [1]     35Cl(1) Xaa - 46.33 - 46.5(1.4) Xbb 23.14 23.5(8) Xcc 23.18 23.0(7) |Xab| 35.59   RMS 0.25 (0.82 %) RSD 0.49 (1.1 %)   Xxx 38.14 Xyy 23.18 Xzz - 61.32 ETA - 0.244 Øz,a 22.85 Øa,CCl 23.63 Øz,CCl   0.78
	Table 2.  35Cl(7) nqcc's in 35Cl(7)CH2C(=O)35Cl (MHz).  Calculation was made on the ~re molecular structure.     Calc. Expt. [1]     35Cl(7) Xaa - 65.11 - 64.1(13) Xbb 25.68 25.3(7) Xcc 39.43 38.8(6) |Xab| 36.70   RMS 0.72 (1.7 %) RSD 0.49 (1.1 %)   Xxx 38.66 Xyy 39.43 Xzz - 78.09 ETA - 0.010 Øz,a 19.48 Øa,CCl 20.22 Øz,CCl   0.74
	Table 3.  Chlorine nqcc's in 37ClCH2C(=O)35Cl (MHz).  Calculation was made on the ~re molecular structure.     Calc. Expt.     35Cl Xaa - 46.18 Xbb 22.99 Xcc 23.18 |Xab| 35.73   RSD 0.49 (1.1 %)   37Cl Xaa - 51.19 Xbb 20.12 Xcc 31.07 |Xab| 29.08   RSD 0.44 (1.1 %)
	Table 4.  Chlorine nqcc's in 35ClCH2C(=O)37Cl (MHz).  Calculation was made on the ~re molecular structure.     Calc. Expt.     35Cl Xaa - 65.48 Xbb 26.05 Xcc 39.43 |Xab| 36.24   RSD 0.49 (1.1 %)   37Cl Xaa - 36.79 Xbb 18.52 Xcc 18.27 |Xab| 27.77   RSD 0.44 (1.1 %)
	Table 5.  Chlorine nqcc's in 37Cl(7)CH2C(=O)37Cl(1) (MHz).  Calculation was made on the ~re molecular structure.     Calc. Expt.     37Cl(1) Xaa - 36.68 Xbb 18.40 Xcc 18.27 |Xab| 27.88   RSD 0.44 (1.1 %)   37Cl(7) Xaa - 51.48 Xbb 20.41 Xcc 31.07 |Xab| 28.72   RSD 0.44 (1.1 %)
	Table 6.  Chloroacetyl Chloride.  Heavy atom structure parameters, ~re (Å and degrees).  The complete structure is given here in Z-matrix format.   Cs   ~re  Cl(1)C(2) 1.7906 C(2)O 1.1783 C(2)C(4) 1.5062 C(4)Cl(7) 1.7593 OC(2)Cl(1) 122.09 Cl(1)C(2)C(4) 108.71 C(2)C(4)Cl(7) 112.12
	Table 7.  Chloroacetyl Chloride.  Rotational Constants (MHz). 35,35 species.     ~re   Expt. [1] A 9003.0 9030.255(7) B 1514.2 1503.976(1) C 1306.7 1299.588(1)
	[1] B.P.VanEijck and E.W.Kaleveld, J.Mol.Struct. 34,161(1976).
	HC(=O)Cl		CH3C(=O)Cl		(CH3)3C-C(=O)Cl		FC(=O)Cl
	ClCH2C(=O)F		BrCH2C(=O)Cl		FCH2C(=O)Cl		HCCC(=O)Cl
	CH3CH2C(=O)Cl		s-t-CH2=CHC(=O)Cl
	Table of Contents
	Molecules/Chlorine
						ClCH2COCl.html
						Last Modified 10 Aug 2009