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CH3CHClCH3 |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in 2-Chloropropane |
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In Table 1, 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 b-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 2-Chloropropane (MHz). Calculation was made on the rmrho molecular structure of Meyer et al. [1]. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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61.78 |
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61.496(6) |
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Xbb |
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34.92 |
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34.708(9) |
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Xcc |
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26.86 |
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26.788(9) |
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|Xab| |
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25.83 |
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RMS |
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0.21 (0.52 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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33.84 |
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33.79 * |
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Xyy |
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34.92 |
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34.708(9) |
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Xzz |
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68.76 |
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68.50 |
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ETA |
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0.016 |
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0.013 |
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Øz,a |
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15.12 |
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15.17 |
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Øa,CCl |
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14.36 |
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14.36 |
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Øz,CCl |
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0.75 |
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0.81 |
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37Cl |
Xaa |
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48.74 |
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48.510(6) |
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Xbb |
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27.52 |
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27.349(8) |
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Xcc |
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21.22 |
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21.161(8) |
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|Xab| |
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20.28 |
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RMS |
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0.17 (0.52 %) |
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RSD |
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0.44 (1.1 %) |
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Xxx |
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26.67 |
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26.63 * |
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Xyy |
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27.52 |
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27.349(8) |
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Xzz |
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54.19 |
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53.98 |
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ETA |
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0.016 |
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0.013 |
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Øz,a |
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15.05 |
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15.10 |
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Øa,CCl |
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14.30 |
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14.30 |
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Øz,CCl |
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0.75 |
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0.80 |
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* Calculated here from the experimental diagonal
nqcc's and the calculated off-diagonal nqcc. |
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| Table 2. Molecular structure parameters, rmrho
[1] (Å and degrees). |
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CctrCend |
1.5176(38) |
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CctrCl |
1.7964(40) |
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CctrHsec |
1.0933(42) |
Z-Matrix
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CendHalpha |
1.0919(71) |
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CendHbeta |
1.0989(57) |
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CendHgamma |
1.0908(41) |
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CendCctrCend |
112.52(35) |
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CendCctrHsec |
105.43(35) |
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CendCctrCl |
109.28(15) |
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CctrCendHalpha |
110.73(55) |
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CctrCendHbeta |
108.71(56) |
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CctrCendHgamma |
109.87(25) |
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CendCctrCendHalpha |
178.98(47) |
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CendCctrCendHbeta |
- 61.78(106) |
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CendCctrCendHgamma |
59.04(29) |
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[1] M.Meyer, J-U.Grabow, H.Dreizler, and H.D.Rudolph, J.Mol. Spectrosc.
151,217(1992). |
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Also ... |
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F.L.Tobiason and R.H.Schwendeman, J.Chem.Phys. 40,1014(1963). |
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2,2-Dichloropropane |
2,2-Chlorofluoropropane |
1-Chloropropane
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Table of Contents |
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Molecules/Chlorine |
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CH32CHCl.html |
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Last
Modified 9 July 2004 |
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