FCOCl						PDF
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Carbonyl Chlorofluoride
	Chlorine nqcc's in carbonyl chlorofluoride were calculated on the equilibrium structures of Heineking et al. [1] and Demaison et al. [2].  These are compared with the experimental nqcc's [1,3] in Tables 1-3.  Structure parameters are compared in Table 4.
	In Tables 1-3, 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 symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  35Cl nqcc's in FCOCl (MHz).  Calculation was made on the equilibrium molecular structure of Heineking et al. [1].     Calc. Expt. [1] Expt. [3]     Xaa - 72.20 - 73.0277(8) - 73.125(36) Xbb 45.28 44.7074 44.815 Xcc 26.92 28.3204 28.31(12) |Xab|   7.87   RMS 1.00 (2.0 %) 1.00 (2.0 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 45.80 45.23 * 45.34 * Xyy 26.92 28.3204 28.31 Xzz - 72.72 - 73.55 - 73.65 ETA - 0.260 - 0.230 - 0.231 Øz,a 3.82 3.81 3.80 Øa,CCl 4.54 4.54 4.54 Øz,CCl 0.73 0.73 0.74
	* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
	Table 2.  37Cl nqcc's in FCOCl (MHz).  Calculation was made on the equilibrium molecular structure of Heineking et al. [1].     Calc. Expt. [1] Expt. [3]     Xaa - 56.90 - 57.5510(8) - 57.538(69) Xbb 35.68 35.2330 35.048 Xcc 21.21 22.3180 22.49(19) |Xab|   6.23   RMS 0.78 (2.0 %) 0.90 (2.4 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  35Cl nqcc's in FCOCl (MHz).  Calculation was made on the equilibrium molecular structure of Demaison et al. [2].     Calc. Expt. [1] Expt. [3]     Xaa - 72.35 - 73.0277(8) - 73.125(36) Xbb 45.39 44.7074 44.815 Xcc 26.96 28.3204 28.31(12) |Xab|   8.03   RMS 0.96 (2.0 %) 0.96 (2.0 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)
	Table 4.  Molecular structure parameters (Å and degrees).    re [1]  re [2] FC 1.3190 1.3232 CO 1.1695 1.1730 CCl 1.7259 1.7209 OCCl 126.01 126.42 FCCl 109.20 109.56 OCF 124.79 124.02
	[1] N.Heineking, W.Jäger, and M.C.L.Gerry, J.Mol.Spectrosc. 158,69(1993).
	[2] J.Demaison, A.Perrin, and H.Bürger, J.Mol.Spectrosc. 221,47(2003).
	[3] W.D.Anderson, M.C.L.Gerry, and C.J.Marsden, J.Mol.Spectrosc. 114,70(1985).
	HCOCl		OCCl2		CH3COCl
	SCFCl		SCCl2		s-t-CH2CHCOCl
	Table of Contents
	Molecules/Chlorine
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						Last Modified 23 July 2004