H2C=CFCl						PDF
		Chlorine and Deuterium
	Nuclear Quadrupole Coupling Constants
		in 1-Chloro-1-fluoroethylene
	Complete chlorine nqcc tensors in 1-chloro-1-fluoroethylene have been determined by Leung et al. [1], which authors also determined substitution and effective molecular structures.  Calculation of the chlorine (and deuterium) nqcc tensors was made on these structures.  Calculated and experimental nqcc's are compared in Tables 1 - 4, structure parameters are given in Table 5.
	In Tables 1 - 4, 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 models for calculation of the chlorine and deuterium nqcc's, which may be taken as estimates of the uncertainties in the calculated 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 c-axis, these are perpendicular to the molecular symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  35Cl nqcc's in H2C=CFCl (MHz).  Calculation was made on the rs and ro structures [1].     Calc. rs Calc. ro Expt. [1]     Xaa - 72.40 - 72.85 - 72.9696(13) Xbb 39.20 39.20 38.6765(13) Xcc 33.20 33.65 34.2932(14) |Xab|  4.46   6.69   6.196   RMS 0.77 (1.6 %) 0.48 (1.0 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 39.38 39.60 39.019 Xyy 33.20 33.65 34.293 Xzz - 72.57 - 73.25 - 73.312 ETA - 0.085 - 0.081 Øz,a 2.28 3.40 Øa,CCl 2.64 3.40 Øz,CCl 0.35 0.00
	Table 2.  37Cl nqcc's in H2C=CFCl (MHz).  Calculation was made on the rs and ro structures [1].     Calc. rs Calc. ro Expt. [1]     Xaa - 57.05 - 57.41 - 57.49659(95) Xbb 30.88 30.88 30.4711(11) Xcc 26.16 26.52 27.0255(11) |Xab|   3.61   5.37   5.116   RMS 0.61 (1.6 %) 0.38 (1.0 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)   Xxx 31.03 31.21 Xyy 26.16 26.52 Xzz - 57.20 - 57.73 ETA - 0.085 - 0.081 Øz,a 2.34 3.46 Øa,CCl 2.69 3.46 Øz,CCl 0.35 0.00
	Table 3.  35Cl (MHz) and D (kHz) nqcc's in HDClC=CFCl.  DCl is cis with Cl.  Calculation was made on the rs and ro structures [1].     Calc. rs Calc. ro Expt. [1]     Xaa(Cl) - 72.56 - 73.16 - 73.25541(85) Xbb 39.37 39.51 38.93886(91) Xcc 33.20 33.65 34.31654(93) |Xab|   1.00   3.14   RMS 0.80 (1.6 %) 0.51 (1.0 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xaa(D) - 35.0 - 36.3 - 37.4(16) Xbb 140.0 141.4 138.8(14) Xcc - 105.0 - 105.0 - 101.3(15) |Xab| 111.9 111.5   RMS 2.6 (2.9 %) 2.7 (2.9 %) RSD 1.1 (0.9 %) 1.1 (0.9 %)   Xxx - 89.5 - 90.1 Xyy - 105.0 - 105.0 Xzz 194.5 195.1 ETA 0.080 0.077 Øz,a 64.02 64.27 Øa,CCl 63.71 63.88 Øz,CCl   0.30   0.39
	Table 4.  35Cl (MHz) and D (kHz) nqcc's in HDFC=CFCl.  DF is cis with F.  Calculation was made on the rs and ro structures [1].     Calc. rs Calc. ro Expt. [1]     Xaa(Cl) - 72.57 - 73.24 - 73.30626(91) Xbb 39.37 39.58 39.01017(96) Xcc 33.20 33.65 34.29609(99) |Xab|   0.83   1.33   RMS 0.79 (1.6 %) 0.50 (1.0 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xaa(D) 190.9 190.9 188.2(14) Xbb - 86.8 - 87.2 - 84.4(15) Xcc - 104.1 - 103.7 - 103.9(15) |Xab|   28.8   29.6   RMS 2.0 (1.6 %) 2.3 (1.8 %) RSD 1.1 (0.9 %) 1.1 (0.9 %)   Xxx - 89.7 - 90.3 Xyy - 104.1 - 103.7 Xzz 193.8 194.0 ETA 0.074 0.069 Øz,a 5.86 6.00 Øa,CCl 6.08 6.27 Øz,CCl 0.21 0.26
	Table 5.  1-Chloro-1-fluoroethylene.  Molecular structure parameters, rs and ro [1] (Å and degrees).  HF and HCl are cis with respect to F and Cl respectively.      rs    ro C=C 1.347(13) 1.3267(26) C-Cl 1.7010(42) 1.7042(22) C-F 1.312(90) 1.3412(28) C-HCl 1.0810(17) 1.0803(11) C-HF 1.0824(14) 1.08192(90) CCCl 124.9(20) 126.29(22) CCF 121.4(19) 121.75(28) CCHCl 119.68(39) 119.18(18) CCHF 118.89(38) 119.35(14)
	[1] H.O.Leung, M.D.Marshall, A.L.Vasta, and N.C.Craig, J.Mol.Spectrosc. 253,116(2009).
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	H2C=CHCl		c-FHC=CHCl		H2C=CCl2
	F2C=CFCl		c-ClHC=CHCl
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						Last Modified 30 Nov 2008