SiHCl3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Trichlorosilane
	Chlorine nqcc's in trichlorosilane were calculated here on the substitution structure of Mitzlaff et al. [1].  The results are given in Table 1.  Carpenter and Smith [2] measured the component of the nqcc tensor along the threefold symmetry axis.  Structure parameters and atomic coordinates are given in Tables 2 and 3, respectively.
	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.  Chlorine nqcc's in SiHCl3 (MHz).     Calc. Expt. [2]   35Cl Xuu 15.13 13.66(15) Xvv - 34.51   Xww 19.38 Xuv 15.63   Xxx 19.64 Xyy 19.38 Xzz - 39.02 ETA - 0.007 Øz,u 73.90 Øu,SiCl 71.68 Øz,SiCl   2.22   37Cl Xuu 11.92 Xvv - 27.20 Xww 15.27 Xuv 12.32
	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. Molecular structure parameters, rs [1] (Å and degrees). SiCl 2.0118 SiH 1.4655 HSiCl 108.32
	Table 3. Atomic coordinates, rs (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å) Cl - 0.165922 1.909834 0.0 Cl - 0.165922 - 0.954917 ± 1.653964 Si 0.466435 0.0 0.0 H 1.931935 0.0 0.0
	[1] M.Mitzlaff, R.Holm, and H.Hartmann, Z.Naturforsch. 22a,1415(1967).
	[2] J.H.Carpenter and J.G.Smith, J.Mol. Spectrosc. 121,270(1987).
	Related ...
	"An ab initio Study of the Molecular Electric-field Gradients of the Chlorosilanes" H.U.Suter, D.M.Maric, and P.F.Meier,Z.Naturforsch. 51a,41(1996).
	NCl3		SiH3Cl		SiH2Cl2		SiF3Cl
	PCl3		SPCl3		OPCl3		CH3CCl3
	AsCl3		CHCl3		CFCl3
	Table of Contents
	Molecules/Chlorine
						SiHCl3.html
						Last Modified 3 June 2003