CH2Cl-PH2
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in (Chloromethyl)phosphine
	Cs					C1
	Calculation was made of the Cl nqcc tensors in Cs and C1 conformers of (chloromethyl)phosphine on ropt structures given by MP2/aug-cc-pVTZ optimization with empirically corrected re CCl bond lengths.  These  nqcc's are given in Tables 1 and 2.  Structure parameters are given in Table 3.  Rotational constants and estimated dipole moments are given in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.  Ø is the angle between its subscripted parameters.
	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/TZV(3df,2p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's (notwithstanding inaccuracies in the optimized structure).
	Table 1.  Chlorine nqcc tensors in the Cs conformer of CH2Cl-PH2 (MHz).  Calculation was made of the ropt structure.   Calc. Expt.     35Cl Xaa - 39.67 Xbb   2.65 Xcc 37.02 |Xab| 51.43   RMS RSD 0.49 (1.1 %)   Xxx 37.10 Xyy 37.02 Xzz - 74.12   ETA - 0.0011 Øz,a 33.82 Øa,CCl Øz,CCl   37Cl Xaa - 31.55 Xbb   2.38 Xcc 29.18 |Xab| 40.41   RMS RSD 0.44 (1.1 %)
	Table 2.   Chlorine nqcc tensors in the C1 conformer of CH2Cl-PH2 (MHz).  Calculation was made of the ropt structure.   Calc. Expt.     35Cl Xaa - 36.97 Xbb - 1.17 Xcc 38.14 Xab - 52.39 Xac - 0.75 Xbc - 0.50   RMS RSD 0.49 (1.1 %)   Xxx 36.30 Xyy 38.15 Xzz - 74.44   ETA 0.0249 Øz,CCl   37Cl Xaa - 29.45 Xbb - 0.61 Xcc 30.06 Xab - 41.18 Xac - 0.59 Xbc - 0.39   RMS RSD 0.44 (1.1 %)
	Table 3.  (Chloromethyl)phosphine.  Selected structure parameters, ropt (Å and degrees).  Complete structures are given here in Z-matrix (G03 input file) format.   CH2Cl-PH2   Cs   ClC 1.7832 CP 1.8518 ClCP 115.60 PH(6,7) 1.4117 CPH(6,7)   96.56 ClCPH(6,7) ±47.53   CH2Cl-PH2   C1   ClC 1.7824 CP 1.8625 ClCP 108.85 PH(6) 1.4170 PH(7) 1.4127 CPH(6)   95.40 CPH(7)   95.90 ClCPH(6) - 168.79 ClCPH(7)   - 74.44
	Table 4.  (Chloromethyl)phosphine.  Rotational constants (MHz) and dipole moments (D).   CH235Cl-PH2   Cs   CH235Cl-PH2   C1      Calc.     Expt. [1]  Calc.  Expt. [1] A 25726.4 25682.2560(93) 24717.4 24658.17(14) B   3112.7   3097.2779(13)   3239.9   3225.8737(44) C   2895.3   2880.1929(13)   2979.6   2965.8516(42)   |µa|   0.71   1.04 |µb|   0.71   1.54 |µc|   0 (sym)   0.51
	(2-Chloroethyl)phosphine
	[1] H.Møllendal, A.Konovalov, and J.-C.Guillemin, J.Phys.Chem. A, 114, 10612(2010).
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	Molecules/Chlorine
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						Last Modified 20 March 2011