PF2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorodifluorophosphine
	Chlorine nqcc's in PF2Cl were determined by Brittain et al. [1], which authors also determined an ro structure.
	Calculation was made here of the nqcc's on the ro structure.  These are compared with the experimental nqcc's in Table 1.  Molecular structure parameters are given in Table 2.
	In Table 1, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia b-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Chlorine nqcc's in PF2Cl (MHz).  Calculation was made on the ro structure.     Calc. Expt. [1]     35Cl Xaa - 39.28 - 39.3(3) Xbb 20.72 20.7(3) Xcc 18.56 18.6(3) |Xac| 21.48   RMS    0 RSD 0.49 (1.1 %)   Xxx 25.67 Xyy 20.72 Xzz - 46.39 ETA - 0.107 Øz,a 18.30 Øa,PCl 18.47 Øz,PCl   0.16   37Cl Xaa - 31.05 - 31.1(3) Xbb 16.33 16.6(5) Xcc 14.72 14.5(5) |Xac| 16.81   RMS 0.2 (0.98 %) RSD 0.44 (1.1 %)
	Table 2.  PF2Cl.  Molecular structure parameters, ro [1] (Å and degrees).   PF 1.571(3) PCl 2.030(6) FPF   97.3(2) FPCl   99.2(2)
	[1] A.H.Brittain, J.E.Smith, and R.H.Schwendeman, Inorg.Chem. 11,39(1972).
	PCl3		OPCl3		SPCl3		ClPO2
	H2C=PCl		ClPO
	Table of Contents
	Molecules/Chlorine
						PF2Cl.html
						Last Modified 21 March 2008