PH2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Chorophosphane
	Calculation of the chlorine nqcc tensors in chlorophosphane was made on the equilibrium structure of Dréan et al. [1].  These are given in Tables 1 and 2.  Structure parameters are given in Table 3.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  35Cl nqcc's in PH2Cl (MHz).  Calculation was made on the re structure [1].     Calc. Expt.     35Cl Xaa - 48.07 Xbb 21.72 Xcc 26.35 |Xac|   1.34   RSD 0.49 (1.1 %)   Xxx 26.38 Xyy 21.72 Xzz - 48.10 ETA - 0.097 Øz,a 1.03 Øa,PCl 1.88 Øz,PCl 0.85
	Table 2.  37Cl nqcc's in PH2Cl (MHz).  Calculation was made on the re structure [1].     Calc. Expt.     37Cl Xaa - 61.00 Xbb 27.56 Xcc 33.44 |Xac|   1.71   RSD 0.44 (1.1 %)   Xxx 33.47 Xyy 27.56 Xzz - 61.03 ETA - 0.097 Øz,a 1.04 Øa,PCl 1.89 Øz,PCl 0.85
	Table 3.  PH2Cl Structure parameters, re(E) [1] (Å and degrees).     PCl 1.411(2) PH 2.063(2) HPH 92.8(2) HPCl 96.4(2)
	[1] P.Dréan, M.Paplewski, J.Demaison, J.Breidung, W.Thiel, H.Beckers, and H.Bürger, Inorg.Chem. 35,7671(1996).
	PCl3		O=PCl3		S=PCl3		NCl3
	AsCl3		H2C=PCl		PF2Cl		NH2Cl
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	Molecules/Chlorine
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						Last Modified 5 Feb 2009