CF3-C(=O)Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Trifluoroacetyl Chloride
	Calculation was made of the chlorine nqcc tensors in trifluoroacetyl chloride on a molecular structure given by MP2/aug-cc-pVTZ optimization with approximate re correction of the bond lengths.  These calculated nqcc tensors are given in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants and dipole moments in Table 4.
	In Tables 1 and 2, 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.
	Table 1.  Chlorine nqcc's in CF3-C(=O)35Cl (MHz).     Calc. Expt.     35Cl Xaa - 26.08 Xbb   3.27 Xcc 22.81 |Xab| 52.06   Xxx 42.89 Xyy 22.81 Xzz - 65.50 ETA - 0.304 Øz,a 37.13 Øa,CCl 38.20 Øz,CCl   1.07
	Table 2.  Chlorine nqcc's in CF3-C(=O)37Cl (MHz).     Calc. Expt.     37Cl Xaa - 21.50 Xbb   3.52 Xcc 17.98 |Xab| 40.75   Xxx 33.64 Xyy 17.98 Xzz - 51.62 ETA - 0.304 Øz,a 36.47 Øa,CCl 37.54 Øz,CCl   1.07
	Table 3.  CF3-C(=O)Cl.  Structure parameters, MP2/aug-cc-pVTZ optimization with approximate re bond lengths (Å and degrees).  This structure is given here in Z-matrix format.     ClC 1.7442 OC 1.1818 CC 1.5436 CFs 1.3191 CFa 1.3274 ClCC 111.48 OCC 123.89 CCFs 109.88 CCFa 110.15 OCCFa ± 120.01
	Table 4.  CF3-C(=O)35Cl.  Rotational constants (MHz) and dipole moments (D).      Calc.  Expt. A 3372.87 B 1807.63 C 1482.35   |µa|   0.39 |µb|   0.89
	HC(=O)Cl		FC(=O)Cl		ClC(=O)Cl		g-CF2Cl-C(=O)Cl
	CH3-C(=O)Cl		CH2F-C(=O)Cl		CH2Cl-C(=O)Cl		CH2Br-C(=O)Cl
	CH3CH2-C(=O)Cl		t-CH3CH2CH2-C(=O)Cl			g-CH3CH2CH2-C(=O)Cl
	CF3CF2-C(=O)Cl		t-CF3CF2CF2-C(=O)Cl
	(CH3)3C-C(=O)Cl		s-t-CH2=C(H)C(=O)Cl
	Table of Contents
	Molecules/Chlorine
						CF3COCl.html
						Last Modified 30 Oct 2010