SiFCl3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Fluorotrichlorosilane
	The microwave spectrum of fluorotrichlorosilane was observed by Holm et al. [1], which authors derived an ro molecular structure.
	Calculation was made here of the chlorine nqcc's on the this structure.  The results are given in Table 1.  Structure parameters are given in Table 2, atomic coordinates in Table 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 Br atom in the uv-plane.
	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 SiFCl3 (MHz).  Calculation was made on the ro structure [1].     Calc. Expt.   79Br Xuu 13.52 Xvv - 34.69 Xww 21.17 Xuv 19.49   Xxx 20.41 Xyy 21.17 Xzz - 41.58 ETA 0.0183 Øz,u 109.48 Øu,SiBr 109.55 Øz,SiBr     0.07
	Table 2.  Fluorotrichlorosilane.  Molecular structure parameters [1] (Å and degrees).       ro SiF 1.520(2) SiCl 2.019(2)   FSiCl 109.55(25) ClSiCl 109.36(25)
	Table 3.  Fluorotrichlorosilane.  Heavy atom coordinates, ro  u (Å)  v (Å)  w (Å) Si 0.2765 0 0 F 1.7965 0 0 Cl - 0.3991 1.9026 0 Cl - 0.3991 - 0.9513 ± 1.6477
	[1]  R.Holm, M.Mitzlaff, and H.Hartmann. Z.Naturforsch. 22a,1287(1967).
	SiHCl3		CH3SiCl3		CHCl3		CFCl3
	Table of Contents
	Molecules/Chlorine
						SiFCl3.html
						Last Modified 26 Jan 2017