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H2C=CCl2 |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in 1,1-Dichloroethylene |
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Chlorine nqcc's calculated on the equilibrium structure of Nakata
and Kuchitsu [3] are compared with the experimental nqcc's of Takeo et al.
[1] in Table 1, and the experimental nqcc's of Kisiel et al. [2] in Table
2. |
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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. |
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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 plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Table 1. Chlorine
nqcc's in H2C=CCl2 (MHz). |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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42.12 |
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42.48(10) |
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Xbb |
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8.09 |
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8.12(18) |
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Xcc |
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34.03 |
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34.36(15) |
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Xab |
± |
52.50 |
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RMS |
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0.28 (1.0 %) |
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RSD |
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0.49 (1.1 %) |
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Table 2. Chlorine
nqcc's in H2C=C35Cl2 and H2C=C37Cl2 (MHz). |
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Calc. |
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Expt. [2] |
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35Cl |
Xaa |
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42.12 |
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42.44147(67) |
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Xbb |
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8.09 |
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7.86221(81) |
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Xcc |
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34.03 |
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34.57925(80) |
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Xab |
± |
52.50 |
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52.0933(85) |
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RMS |
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0.39 (1.4 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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41.18 |
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40.5578(77) |
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Xyy |
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34.03 |
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34.57925(80) |
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Xzz |
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75.21 |
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75.1371(77) |
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ETA |
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0.095 |
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0.07957(10) |
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Øz,a |
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32.2 |
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32.114(2) |
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Øa,CCl |
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33.0 |
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Øz,CCl |
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0.8 |
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37Cl |
Xaa |
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33.19 |
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Xbb |
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6.37 |
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Xcc |
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26.82 |
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Xab |
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41.38 |
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The angle between the two z-axes is 1.6o larger than
the ClCCl angle. This is typical of the XCl2 dichloride
moiety. |
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| Table 2. Molecular structure parameters re
[3] (Å and degrees). |
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CH |
1.079(12) |
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C=C |
1.324(5) |
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CCl |
1.721(3) |
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HCH |
120.5(8) |
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ClCCl |
114.0(3) |
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[1] H.Takeo, M.Sugie, and C.Matsumura, J.Mol.Struct. 190,205(1988). |
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[2] Z.Kisiel, E.Bialkowska-Jaworska, and
L.Pszczólkowski, J.Chem. Phys. 109,10263(1998). |
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[3] M.Nakata and K.Kuchitsu, J.Mol.Struct.
95,205(1982). |
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R.W.Davis and M.C.L.Gerry,
J.Mol.Spectrosc. 102,297(1983): rz structure. |
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CH2CH2CHCl |
CH2CHCl |
c-CHClCHCl |
CH2CFCl |
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CH2Cl2 |
CH3SiCl2CH3 |
BHCl2 |
SiH2Cl2 |
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CF2Cl2 |
O=CCl2 |
SCl2 |
SCCl2 |
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Cl2O |
SiCl2 |
CH3CCl2CH3 |
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Table of Contents |
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Molecules/Chlorine |
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CH2CCl2.html |
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Last
Modified 14 July 2004 |
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