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Cl2C=CHCl |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Trichloroethylene |
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35Cl nqcc's in trichloroethylene
were measured by Kisiel, Bialkowska-Jaworska, and Pszczólkowski [1].
Calculation of the nqcc's was made here on the ro and r*
(rz) structures of Kisiel and Pszczólkowski [2].
These calculated nqcc's are compared with the experimental values in Tables
1-3. Structure parameters are compared in Table 4. |
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In Tables 1-3, 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 symmetry plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Atomic Numbering ... |
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Table 1. 35Cl1
nqcc's in Cl2C=CHCl (MHz). Calculation was made on the ro and r* molecular structures of Kisiel and Pszczólkowski [2]. |
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Calc/ro
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Calc/r* |
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Expt. [1] |
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Xaa |
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60.04 |
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60.39 |
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59.8537(67) |
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Xbb |
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23.75 |
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24.05 |
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23.2307(57) |
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Xcc |
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36.28 |
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36.34 |
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36.6230(57) |
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|Xab| |
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41.30 |
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41.11 |
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40.94(14) |
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RMS |
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0.38 (0.9 %) |
0.58 (1.5 %) |
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RSD |
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0.49 (1.1 %) |
0.49 (1.1 %) |
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Xxx |
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40.69 |
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40.76 |
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40.01(10) |
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Xyy |
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36.28 |
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36.34 |
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36.6230(57) |
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Xzz |
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76.97 |
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77.10 |
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76.63(10) |
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ETA |
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0.057 |
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0.057 |
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0.0442(13) |
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Øz,a |
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22.30 |
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22.12 |
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22.29(5) |
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Øa,CCl |
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22.02 |
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21.91 |
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Øz,CCl |
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0.28 |
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0.21 |
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Table 2. 35Cl2
nqcc's in Cl2C=CHCl (MHz). Calculation was made on the ro and r* molecular structures of Kisiel and Pszczólkowski [2]. |
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Calc/ro
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Calc/r* |
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Expt. [1] |
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Xaa |
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42.81 |
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42.97 |
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41.9247(25) |
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Xbb |
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76.39 |
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76.59 |
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75.9033(22) |
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Xcc |
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33.58 |
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33.63 |
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33.9786(22) |
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|Xab| |
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6.86 |
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6.28 |
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7.06(14) |
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RMS |
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0.63 (1.2 %) |
0.75 (1.5 %) |
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RSD |
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0.49 (1.1 %) |
0.49 (1.1 %) |
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Xxx |
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43.20 |
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43.30 |
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42.346(17) |
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Xyy |
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33.58 |
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33.63 |
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33.9786(22) |
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Xzz |
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76.78 |
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76.92 |
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76.325(17) |
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ETA |
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0.125 |
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0.126 |
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0.1096(23) |
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Øz,a |
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86.71 |
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87.00 |
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86.58(7) |
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Øa,CCl |
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86.52 |
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86.71 |
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Øz,CCl |
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0.19 |
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0.29 |
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Table 3. 35Cl3
nqcc's in Cl2C=CHCl (MHz). Calculation was made on the ro and r* molecular structures of Kisiel and Pszczólkowski [2]. |
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Calc/ro
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Calc/r* |
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Expt. [1] |
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Xaa |
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62.20 |
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62.00 |
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62.5626(61) |
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Xbb |
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29.85 |
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29.49 |
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29.9647(50) |
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Xcc |
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32.34 |
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32.50 |
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32.5979(50) |
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|Xab| |
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36.19 |
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36.70 |
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35.12(15) |
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RMS |
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0.26 (0.6 %) |
0.43 (1.0 %) |
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RSD |
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0.49 (1.1 %) |
0.49 (1.1 %) |
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Xxx |
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42.37 |
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42.40 |
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41.784(92) |
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Xyy |
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32.34 |
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32.50 |
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32.5979(50) |
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Xzz |
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74.72 |
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74.90 |
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74.382(93) |
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ETA |
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0.134 |
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0.132 |
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0.1235(13) |
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Øz,a |
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19.09 |
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19.37 |
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18.60(6) |
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Øa,CCl |
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19.62 |
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19.81 |
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Øz,CCl |
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0.53 |
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0.44 |
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| Table 4. Molecular structure parameters (Å and degrees). |
| # Assumed value. |
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ro [2] |
r* [2] |
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CC |
1.337 # |
1.337 # |
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CCl1 |
1.720(5) |
1.723(6) |
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CCl2 |
1.712(4) |
1.713(5) |
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CCl3 |
1.714(3) |
1.716(4) |
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CH |
1.08 # |
1.08 # |
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Cl1CCl2 |
115.5 |
115.2(7) |
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CCCl1 |
120.1(4) |
120.1(4) |
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CCCl3 |
122.5(8) |
122.2(6) |
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CCH |
120.6 # |
120.6 # |
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[1] Z.Kisiel, E.Bialkowska-Jaworska, and L.Pszczólkowski,
J.Chem. Phys. 109,10263(1998). |
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[2] Z.Kisiel and L.Pszczólkowski,
J.Mol.Spectrosc. 178,125(1996). |
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H2C=CHCl |
c-ClHC=CHCl |
H2C=CCl2 |
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Table of Contents |
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Molecules/Chlorine |
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CHClCCl2.html |
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Last
Modified 8 July 2004 |
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