ClOOCl
	Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorine Peroxide
	Calculation of the Cl nqcc tensors in chlorine peroxide was made on an ro structure derived by Birk et al. [1].  These calculated nqcc's are given in Tables 1 - 3.  Structure parameters are given in Table 4.
	In Tables 1 - 3, 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.  Øz,OCl (degrees) is the angle between between the z-principal axis and the OCl bond direction.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration 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.  35Cl nqcc's in 35ClOO35Cl (MHz).  Calculation was made on the ro structure of Birk et al. [1].     Calc. Expt.     35Cl Xaa - 20.54 Xbb - 27.50 Xcc 48.04 |Xab| 82.46 * |Xac| 28.36 |Xbc| 35.93   RSD 0.49 (1.1 %)   Xxx   55.14 Xyy   63.85 Xzz - 118.99 ETA 0.0731 Øz,OCl 2.11
	* The algebraic sign of the product XabXacXbc is negative.
	Table 2.  37Cl nqcc's in 37ClOO37Cl (MHz).  Calculation was made on the ro structure of Birk et al. [1].     Calc. Expt.     37Cl Xaa - 16.28 Xbb - 21.68 Xcc 37.96 |Xab| 65.05 * |Xac| 22.24 |Xbc| 28.18   RSD 0.44 (1.1 %)   Xxx 43.46 Xyy 50.32 Xzz - 93.78 ETA 0.0731 Øz,OCl 2.11
	* The algebraic sign of the product XabXacXbc is negative.
	Table 3.  Cl nqcc's in 35ClOO37Cl (MHz).  Calculation was made on the ro structure of Birk et al. [1].        Calc. Expt.     35Cl Xaa - 19.44 Xbb - 28.54 Xcc 47.97 |Xab| 82.39 * |Xac| 28.18 |Xbc| 36.18   RSD 0.49 (1.1 %)   37Cl Xaa - 17.15 Xbb - 20.86 Xcc 38.01 |Xab| 65.09 * |Xac| 22.37 |Xbc| 27.98   RSD 0.44 (1.1 %)
	* The algebraic sign of the product XabXacXbc is negative.
	Table 4. Structure parameters, ro [1] (Å and degrees). ClO 1.7044(4) OO 1.4259(21) ClOO 110.07(1) ClOOCl   81.03(1)
	[1] M.Birk, R.R.Friedl, E.A.Cohen, H.M.Pickett, and S.P.Sander, J.Chem.Phys. 91,6588(1989).
	ClSSCl		ClClO2		HOCl		FClO
	FClO2		CH3OCl		ClO2		Cl2O
	Table of Contents
	Molecules/Chlorine
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						Last Modified 30 Dec 2008