SPCl3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Thiophosphoryl Chloride
	Calculation was made here of the chlorine nqcc's in thiophosphoryl chloride on the equilibrium and average molecular structures derived by Firth and Davis [1].  These are given in Table 1 and 2.  Structure parameters are compared in Table 3, atomic coordinates for the equilibrium structure are given in Table 4.
	Coordinate Systems
	Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 4, 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.  Chlorine nqcc's in SPCl3 (MHz).  Calculation was made on the re structure [1].     Calc. Expt.   35Cl Xuu 14.71 Xvv - 43.31   Xww 28.60 Xuv 35.69   Xxx 31.69 Xyy 28.60 Xzz - 60.29 ETA - 0.051 Øz,u 64.55 Øu,PCl 63.65 Øz,PCl   0.90   37Cl Xuu 11.59 Xvv - 34.14 Xww 22.54 Xuv 28.12
	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 2.  Chlorine nqcc's in SPCl3 (MHz).  Calculation was made on the rz structure [1].     Calc. Expt.   35Cl Xuu 14.83 Xvv - 43.63   Xww 28.80 Xuv 35.89   37Cl Xuu 11.69 Xvv - 34.38 Xww 22.70 Xuv 28.28
	Table 3. Molecular structure parameters (Å and degrees). re [1] rz [1] SP 1.8805 1.8835 PCl 2.0042 2.0093 SPCl 116.35 116.35
	Table 3. Atomic coordinates, re (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å) Cl - 0.703204 1.795994 0.0 Cl - 0.703204 - 0.897997 ± 1.555376 P 0.186304 0.0 0.0 S 2.066804 0.0 0.0
	[1] S.Firth and R.W.Davis, J.Mol.Spectrosc. 179,32(1996).
	NCl3		PCl3		CHCl3		SiHCl3
	AsCl3		OPCl3		CFCl3		CH3CCl3
	Table of Contents
	Molecules/Chlorine
						SPCl3.html
						Last Modified 3 June 2003