ClNCO						PDF
	Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Chlorine Isocyanate
	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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the model for calculation of the nqcc's.
	Table 1. Nitrogen nqcc's in 35ClNCO (MHz).  Calculation was made on the substitution structure of Hocking et al. [1].     Calc. Expt. [1]     14N Xaa 4.045 3.99(4) Xbb - 0.960 - 1.01 Xcc - 3.085 - 2.98 |Xab| 1.917   RMS 0.08 (2.9 %) RSD 0.030 (1.3 %)   Xxx - 1.610 Xyy - 3.085 Xzz 4.695 ETA 0.314 Øz,a 18.72 Øa,NCl 31.49 Øz,NCl 12.76
	Table 2. Nitrogen nqcc's in 37ClNCO (MHz).  Calculation was made on the substitution structure of Hocking et al. [1].     Calc. Expt. [1]     14N Xaa 4.057 4.14(5) Xbb - 0.972 - 1.07 Xcc - 3.085 - 3.07 |Xab| 1.901   RMS 0.07 (2.7 %) RSD 0.030 (1.3 %)
	Table 3.  35Cl nqcc's in ClNCO (MHz).  Calculation was made on the substitution structure of Hocking et al. [1].        Calc. Expt. [1]     35Cl Xaa - 72.32 - 71.13(6) Xbb   15.04 14.27 Xcc   57.28 56.86 |Xab|   76.64   RMS 0.85 (1.8 %) RSD 0.49 (1.1 %)   Xxx   59.58 Xyy   57.28 Xzz - 116.86 ETA - 0.0197 Øz,a 30.16 Øa,NCl 31.49 Øz,NCl   1.33
	Table 4.  37Cl nqcc's in ClNCO (MHz).  Calculation was made on the substitution structure of Hocking et al. [1].     Calc. Expt. [1]     37Cl Xaa - 57.38 - 56.61(7) Xbb 12.24 11.73 Xcc 45.14 44.88 |Xab| 60.18   RMS 0.55 (1.5 %) RSD 0.44 (1.1 %)
	Table 5. Structure parameters, rs [1] (Å and degrees). ClN 1.705 NC 1.226 CO 1.162 ClNC 118.83 NCO 170.87
	[1] W.H.Hocking, M.L.Williams, and M.C.L.Gerry, J.Mol.Spectrosc. 58,250(1975); W.H.Hocking and M.C.L.Gerry, J.Mol.Spectrosc. 42,547(1972).
	HNCO		HNCS		HNCSe		ClNO
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
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						Last Modified 21 July 2004