CH3CClFCH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in 2,2-Chlorofluoropropane
	Calculation of the chlorine nqcc's in 2,2-chlorofluoropropane was made on the ro/rs structure of Takeo et al. [1].  These are compared in Table 1 with the experimental nqcc's [1].
	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/TZV(3df,2p) model for calculation of the chlorine 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 symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in CH3CClFCH3 (MHz).  Calculation was made on the ro/rs structure of Takeo et al. [1].     Calc. Expt. [1]     35Cl Xaa - 69.75 - 69.3(2) Xbb 36.78 36.8(2) Xcc 32.97 32.5(2) |Xac|   3.14   RMS 0.4 (0.81 %) RSD 0.49 (1.1 %)   Xxx 33.07 32.6 * Xyy 36.78 36.8 Xzz - 69.84 - 69.4 ETA 0.053 0.060 Øz,a 1.75 1.76 Øa,CCl 1.50 1.50 Øz,CCl 0.24 0.26     37Cl Xaa - 54.97 Xbb 28.98 Xcc 25.98 |Xac|   2.51
	*  Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
	Table 2.  Molecular structure parameters, ro/rs [1] (Å and degrees). CC 1.526(1) Z-Matrix CF 1.387(1) CCl 1.775(7) CH 1.084(5) CCC 113.7 CCF 105.7(1) CCCl 110.1(1) FCCl 107.8(1) CCH 109.5(3)
	[1] H.Takeo, M.Sugie, and C.Matsumura, J.Mol.Struct. 352/353,267(1995).
	2-Chloropropane			2,2-Dichloropropane
	1-Chloropropane
	Table of Contents
	Molecules/Chlorine
						CH3CClFCH3.html
						Last Modified 23 Oct 2005