ClClO2
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Chloryl Chloride
	Chlorine nqcc's in and an estimated re structure of chloryl chloride have been determined by Müller, et al. [1].  Calculation of the nqcc's were made here on this structure.  These calculated nqcc's are compared with the experimental values in Tables 1 - 4.  Molecular structure parameters are given in Table 5.
	In Tables 1 - 4, 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 inertial axes nqcc's.  RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Chlorine nqcc's in 35Cl35ClO2 (MHz).  Calculation was made on the estimated re structure.  Cl(t) and Cl(c) are respectively the terminal and the central Cl atom.     Calc. Expt. [1]     35Cl(t) Xaa - 67.83 - 66.738(162) Xbb 37.57 37.671(89) Xcc 30.26 29.067(126) |Xac| 20.29   RMS 0.93 (2.1 %) RSD 0.49 (1.1 %)   Xxx 34.29 Xyy 37.57 Xzz - 71.86 ETA 0.046 Øz,a 11.24 Øa,ClCl 10.12 Øz,ClCl   1.12   35Cl(c) Xaa - 21.48 - 19.322(174) Xbb - 25.52 - 26.319(93) Xcc 47.00 45.641(122) |Xac|   6.29   RMS 1.54 (5.1 %) RSD 0.49 (1.1 %)   Xxx - 22.06 Xyy - 25.52 Xzz 47.58 ETA 0.073 Øz,a 95.21 Øa,ClCl 10.12 Øz,ClCl 85.09
	Table 2.  Chlorine nqcc's in 37Cl35ClO2 (MHz).  Calculation was made on the estimated re structure.  Cl(t) and Cl(c) are respectively the terminal and the central Cl atom.     Calc. Expt. [1]     37Cl(t) Xaa - 53.50 - 52.637(128) Xbb 29.61 29.688(70) Xcc 23.89 22.949(99) |Xac| 15.89   RMS 0.74 (2.1 %) RSD 0.44 (1.1 %)   35Cl(c) Xaa - 21.50 - 19.338(174) Xbb - 25.52 - 26.319(93) Xcc 47.02 45.657(122) |Xac|   6.20   RMS 1.54 (5.1 %) RSD 0.49 (1.1 %)
	Table 3.  Chlorine nqcc's in 35Cl37ClO2 (MHz).  Calculation was made on the estimated re structure.  Cl(t) and Cl(c) are respectively the terminal and the central Cl atom.     Calc. Expt. [1]     35Cl(t) Xaa - 67.95 - 65.854(162) Xbb 37.57 37.671(89) Xcc 30.38 29.183(126) |Xac| 20.00   RMS 1.39 (3.1 %) RSD 0.49 (1.1 %)   37Cl(c) Xaa - 16.96 - 15.255(137) Xbb - 20.11 - 20.743(73) Xcc 37.07 35.998(96) |Xac|   4.80   RMS 1.22 (5.1 %) RSD 0.44 (1.1 %)
	Table 4.  Chlorine nqcc's in 37Cl37ClO2 (MHz).  Calculation was made on the estimated re structure.  Cl(t) and Cl(c) are respectively the terminal and the central Cl atom.     Calc. Expt.     37Cl(t) Xaa - 53.59 Xbb 29.61 Xcc 23.98 |Xac| 15.65   RSD 0.44 (1.1 %)   37Cl(c) Xaa - 16.97 Xbb - 20.11 Xcc 37.09 |Xac|   4.72   RSD 0.44 (1.1 %)
	Table 5.  Chloryl Chloride.  Structure parameters, est. re (Å and degrees).      ClCl 2.1921 ClO 1.4368 ClClO 104.02 OClO 114.63
	[1] H.S.P.Müller, E.A.Cohen, and D.Christen, J.Chem.Phys. 110,11865(1999).
	FClO2		FClO		ClO2		Cl2
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	Molecules/Chlorine
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						Last Modified 25 Feb 2008