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t-ClHC=CHF |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in trans-1-Chloro-2-Fluoroethylene |
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Calculation of the chlorine
nqcc's in t-1-chloro-2-fluoroethylene was made here on the "empirical"
equilibrium structures of
Puzzarini et al. [1,2]. These are compared with the experimental nqcc's [3] in Table 1.
Structure
parameters are compared in Table 2. |
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In Table 1, RMS is the
root mean square difference between calculated as experimental nqcc's
(percent of average experimental value). RSD is the calibration
residual standard deviation of 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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Table 1. Chlorine
nqcc's in t-ClHC=CHF (MHz). Calculation was made on the empirical equilibrium structures [1,2]. |
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Calc / re [1] |
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Calc / re [2] |
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Expt. [3] |
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Xaa(35Cl) |
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63.31 |
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63.73 |
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63.586(58) |
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Xbb |
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28.74 |
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28.35 |
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27.53(27) |
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Xcc |
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34.57 |
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35.37 |
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36.05(27) |
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|Xab| |
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33.01 |
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34.01 |
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RMS |
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1.11 (2.6 %) |
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0.62 (1.5 %) |
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RSD |
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0.49 (1.1 %) |
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0.49 (1.1 %) |
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Xxx |
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39.35 |
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39.55 |
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Xyy |
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34.57 |
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35.37 |
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Xzz |
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73.93 |
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74.92 |
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ETA |
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0.065 |
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0.056 |
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Øz,a |
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17.82 |
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18.22 |
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Øa,CCl |
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18.53 |
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18.5 |
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Øz,CCl |
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0.71 |
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0.3 |
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Xaa(37Cl) |
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49.95 |
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50.29 |
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52.12(87) |
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Xbb |
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22.70 |
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22.40 |
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22.97(34) |
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Xcc |
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27.25 |
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27.88 |
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29.15(34) |
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|Xab| |
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25.94 |
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26.73 |
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RMS |
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1.67 (4.8 %)
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1.33 (3.8 %) |
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RSD |
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0.44 (1.1 %) |
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0.44 (1.1 %) |
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| Table 2. t-ClHC=CHF Molecular structure parameters (Å and degrees). |
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re [1] |
re [2] |
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C(1)Cl |
1.7184(8) |
1.720(2) |
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C(1)H |
1.0772(1) |
1.078(1) |
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C=C |
1.324 |
1.324(2) |
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C(2)F |
1.3393(11) |
1.338(1) |
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C(2)H |
1.0784(1) |
1.079(1) |
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C(2)C(1)Cl |
120.52(1) |
120.6(1) |
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C(2)C(1)H |
125.84(5) |
123.1(1) |
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C(1)C(2)F |
120.14(1) |
120.3(1) |
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C(1)C(2)H |
123.07(4) |
125.6(1) |
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[1] C.Puzzarini, G.Cazzoli, A.Gambi, and J.Gauss, J.Chem.Phys. 125,054307(2006). |
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[2] C.Puzzarini, G.Cazzoli, and A.Gambi, J.Chem.Phys. 118,2647(2003). |
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[3] G.Cazzoli, C.Puzzarini, A.Gambi, and J.Gauss, J.Chem.Phys. 125,054313(2006). |
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H2C=CHCl |
c-FHC=CHCl |
H2C=CCl2 |
ClHC=CCl2 |
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H2C=CFCl |
F2C=CFCl
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F2C=CCl2 |
c-ClHC=CHCl |
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Calculation of NQCC's on Approximate Equilibrium Molecular Structures: Ethylene. |
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Table of Contents |
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Molecules/Chlorine |
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tClHCCHF.html |
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Last
Modified 28 Oct 2007 |
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