CF2Cl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Dichlorodifluoromethane
	35Cl nqcc's in dichlorodifluorormethane have been determined by Baskakov, et al. [1], Takeo and Matsumura [2], and Su and Beeson [3].  Davis et al. [4] determined substitution, effective, and average structures.  Takeo and Matsumura [2] and Su and Beeson [3] also determined substitution structures.  Vogt et al. [5] determined a semi-experimental equilibrium structure, reSE.
	Chlorine nqcc's were calculated here on the substitution structure of Davis et al. and on the reSE of Vogt et al.  These are compared with the experimental nqcc's of Baskakov et al. [1] in Table 1.  Structure parameters are compared in Table 2.
	In Table 1, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to 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 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 efg's/nqcc's.
	Table 1. 35Cl nqcc's in CF235Cl2 (MHz).  Calculation was made on the rs structure of Davis et al. [4], and on the reSE structure of Vogt et al. [5].   Calc /rs Calc /reSE Expt. [1]   Xaa - 45.08 - 43.83 - 43.688(33) Xbb   6.11   4.89   4.6905 Xcc 38.98 38.94 38.9975 Xab ± 54.09 ± 54.18 ± 52.7(46) RMS 1.15 (3.9 %) 0.15 (0.50 %) RSD 0.49 (1.1 %) 0.49 (1.1 %) Xxx 40.35 39.94 38.5 * Xyy 38.98 38.94 38.9975 Xzz - 79.32 - 78.88 - 77.5 ETA - 0.017 - 0.013 - 0.006 Øz,b 57.66 57.10 57.33 Øb,CCl 56.3 55.81 Øz,CCl   1.4   1.29
	* Principal values of the nqcc tensor calculated here from the experimental data.
	Table 2.  CF2Cl2 Molecular structure parameters (Å and degrees). rs [4] ro [4] rz [4] rs [2] rs [3] reSE [5] CCl 1.744 1.742 1.745 1.744 1.738 1.7519(7) CF 1.347 1.349 1.347 1.345 1.358 1.3287(8) FCF 106.2 105.9 106.2 106.23 105.4 107.75(9) ClCCl 112.6 113.0 112.7 112.55 113.2 111.62(7)
	[1] O.I.Baskakov, S.F.Dyubko, A.A.Katrich, V.V.Ilyushin, and E.A.Alekseev, J.Mol.Spectrosc. 199,26(2000).
	[2] H.Takeo and C.Matsumura, Bull.Chem.Soc.Jpn. 50,636(1977).
	[3] C.F.Su and E.L.Beeson Jr., J.Chem.Phys. 66,330(1977).
	[4] R.W. Davis, M.C.L.Gerry, and C.J.Marsden, J.Mol. Spectrosc. 101,167(1983).
	[5] N.Vogt, J.Demaison, and H.D.Rudolph, Mol.Phys. 112,2873(2014).
	CF3Cl		CFCl3		CH2FCl		CHF2Cl
	CH3Cl		CH2Cl2		CHCl3
	Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures of Chlorofluoromethanes.
	Table of Contents
	Molecules/Chlorine
						CF2Cl2.html
						Last Modified 5 July 2014