NCl3
		Nitrogen and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Nitrogen Trichloride
	Cazzoli, Favero, and Dal Borgo [1] determined for nitrogen trichloride a substitution molecular structure and, for chlorine, a bond axis quadrupole coupling constant.
	Calculation was made here of the chlorine and nitrogen nqcc's on the substitution structure.  The results are given in Table 1.  Structure parameters and atomic coordinates are given in Tables 2 and 3.
	Coordinate Systems
	Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 3, Xvv and Xww are the components along the v- and w- axes for the Cl atom in the uv-plane.
	The subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Nitrogen and Chlorine nqcc's in NCl3 (MHz).     Calc. Expt. [1]   14N Xzz - 5.881   35Cl Xuu   36.75 Xvv - 88.61   Xww   51.86 Xuv   48.10   Xxx   53.08 Xyy   51.86 Xzz - 104.94 - 108(3) * ETA - 0.012 Øz,u   71.25 Øu,NCl   68.89 Øz,NCl     2.36   37Cl Xuu   28.96 Xvv - 69.84 Xww   40.87 Xuv   37.91
	* Bond axis value.  ETA = 0 assumed.  Ref. [1].
	The pyramid formed by the z-principal axes of the three Cl nqcc tensors is somewhat 'flatter' than the molecular pyramid.  This is typical of the pyramidal trichlorides.
	Table 3. Molecular structure parameters, rs [1] (Å and degrees).   NCl 1.7535 ClNCl 107.78
	Table 4. Atomic coordinates, rs (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   Cl - 0.076222 1.635818 0.0 Cl - 0.076222 - 0.817909 ± 1.416660 N 0.555333 0.0 0.0
	[1] G.Cazzoli, P.G.Favero, A.DalBorgo, J.Mol.Spectrosc. 50,82(1974).
	NH3		NF3		(CH3)3N		NFH2
	PCl3		OPCl3		CHCl3		NF2H
	AsCl3		SPCl3		CFCl3		CH3CCl3
	SiHCl3
	Table of Contents
	Molecules/Nitrogen
	Molecules/Chlorine
						NCl3.html
						Last Modified 22 May 2003