O=PCl3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Phosphoryl Chloride
	Nuclear quadrupole coupling of the chlorine nucleus in phosphoryl chloride was investigated by Nave et al. [1].  Firth and Davis [2] derived average and equilibrium molecular structures. An ro structure was derived by Li et al. [3].
	Calculation was made here of the chlorine nqcc's on both the equilibrium and average molecular structures.  These are given in Tables 1 and 2.  The 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 O=PCl3 (MHz).  Calculation was made on the re structure [2].     Calc. Expt. [1]   35Cl Xuu 16.27 Xvv - 44.63   Xww 28.36 Xuv 32.47   Xxx 30.33 Xyy 28.36 Xzz - 58.69 - 55.4(12) * ETA - 0.0336 Øz,u 66.58 Øu,PCl 65.09 Øz,PCl   1.49   37Cl Xuu 12.82 Xvv - 35.17 Xww 22.35 Xuv 25.59
	* Bond axis.
	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 O=PCl3 (MHz).  Calculation was made on the rz structure [2].     Calc. Expt. [1]   35Cl Xuu 16.38 Xvv - 44.94   Xww 28.55 Xuv 32.67   Xzz - 59.08 - 55.4(12) *   37Cl Xuu 12.91 Xvv - 35.42 Xww 22.50 Xuv 25.75
	* Bond axis.
	Table 3.  O=PCl3 Molecular structure parameters (Å and degrees). re [2] rz [2] ro [3] O=P 1.4447 1.4464 1.455(5) PCl 1.9884 1.9929 1.989(2) O=PCl 114.91 114.91 ClPCl 103.7(2)
	Table 3.   O=PCl3 Atomic coordinates, re (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å) Cl - 0.416489 1.803420 0.0 Cl - 0.416489 - 0.901710 ± 1.561808 P 0.421014 0.0 0.0 O 1.865714 0.0 0.0
	[1] G.Cazzoli, P.G.Favero, A.DalBorgo, J.Mol.Spectrosc. 50,82(1974).
	[2] S.Firth and R.W.Davis, J.Mol.Spectrosc. 127,209(1988).
	[3] Y.S.Li, M.M.Chen, J.R.Durig, J.Mol.Struct. 14,261(1972).
	NCl3		PCl3		CHCl3		SiHCl3
	AsCl3		SPCl3		CFCl3		CH3CCl3
	Table of Contents
	Molecules/Chlorine
						OPCl3.html
						Last Modified 3 June 2003