(CH2)4CHCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Chlorocyclopentane
	Calculation of chlorine nuclear quadrupole coupling constant tensors in axial and equatorial conformers of chlorocyclopentane was made here on plausible ro molecular structures derived by Groner et al. [1].
	axial					equatorial
	Calculated and experimental [1] nqcc's are compared in Tables 1 and 2.  Structure parameters are given here in Z-Matrix format.
	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.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the efg's/nqcc's.
	Table 1.  Chlorine nqcc's in axial Chlorocyclopentane (MHz).  Calculation was made on the plausible ro structure of Groner et al. [1].     Calc Expt [1]     35Cl Xaa - 26.41 - 25.15(97) Xbb 34.26 34.22(55) Xcc - 7.85 - 9.67(90) |Xac| 50.93   RMS 1.28 (5.5 %) RSD 0.49 (1.1 %)   Xxx 34.64 Xyy 34.26 Xzz - 68.90 ETA - 0.00548 Øz,a 39.84 Øa,CCl 41.06 Øz,CCl   1.22   37Cl Xaa - 21.43 Xbb 27.00 Xcc - 5.57 |Xac| 40.02   RSD 0.44 (1.1 %)
	Table 2.  Chlorine nqcc's in equatorial Chlorocyclopentane (MHz).  Calculation was made on the plausible ro structure of Groner et al. [1].     Calc Expt [1]     35Cl Xaa - 61.91 - 50.0(27) Xbb 34.15 31.6(15) Xcc 27.76 18.4(17) |Xac| 26.52   RMS 8.9 (27 %) RSD 0.49 (1.1 %)   Xxx 35.02 Xyy 34.15 Xzz - 69.17 ETA - 0.0125 Øz,a 15.30 Øa,CCl 15.09 Øz,CCl   0.21   37Cl Xaa - 48.82 Xbb 26.92 Xcc 21.91 |Xac| 20.85   RSD 0.44 (1.1 %)
	[1] P.Groner, M.J.Lee, and J.R.Durig, J.Chem.Phys. 94,3315(1991).
	R.C.Loyd, S.N.Mathur, and M.D.Harmony, J.Mol.Spectrosc. 72,359(1978):  Axial, Xaa = -23.70(10), Xbb = 32.33(36), Xcc = -8.63(37) MHz.
	Chlorocyclopropane			Chlorocyclobutane			Chlorocyclohexane
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	Molecules/Chlorine
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						Last Modified 27 Oct 2013