CH2O2						PDF
		Oxygen
	Nuclear Quadrupole Coupling Constants
		in Dioxirane
	Calculation was made of the 17O nqcc's in dioxirane on the substitution structure of Suenram and Lovas [1].   The nqcc's are given in Table 1,  structure parameters in Table 2.
	In Table 1, 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.  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1. 17O nqcc's in Dioxirane (MHz).  Calculation was made on the substitution structure of Suenram and Lovas [1].     Calc [a] B1LYP/6-311++G(3df,3p) Calc [b] MP4(SDQ)/6-311++G(3df,3pd)   Calc [a] Calc [b] Expt.     Xaa - 16.445 - 16.049 Xbb - 2.199 - 2.228 Xcc 18.644 18.276 Xab ±1.549 ±1.602   RSD 0.041 (1.4 %) 0.022 (0.8 %)   Xxx - 2.032 - 2.044 Xyy 18.644 18.276 Xzz - 16.611 16.232 Øz,a 6.13 6.53 Øa,OO 0 0 Øz,OO 6.13 6.53
	Table 2.  Molecular structure parameters, rs [1] (Å and degrees).   CH 1.0903(18) CO 1.3878(38) OO 1.5155(28) HCH 117.32(20) OCO   66.19(18)
	Table 3.  Atomic coordinates, rs [1].    a (Å)  b (Å)  c (Å) H 0.0 1.349670 ± 0.931240 C 0.0 0.78258 0.0 O 0.75777 - 0.3801 0.0
	[1] R.D.Suenram and F.J.Lovas, J.Am.Chem.Soc. 100,5117(1978).
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						Last Modified 29 Jan 2005