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H3C-CCl3 |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Methyl Chloroform
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The complete chlorine nqcc tensor in methyl chloroform was determined
by Dore and Kisiel [1]. An effective molecular structure
was reported by Holm et al. [2]. |
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Calculation was made here of the chlorine
nqcc's on the effective structure. These are compared with the experimental
values in Tables 1 and 2. Structure parameters and atomic coordinates
are given in Tables 3 and 4, respectively. |
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Coordinate Systems |
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Xuu is the component of the nqcc tensor along the
threefold symmetry axis. Corresponding to the atomic coordinates
given below in Table 4, Xvv and Xww are the components
along the v- and w- axes for the Cl atom in the uv-plane. |
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Subscripts x,y,z refer to the principal
axes of the nqcc tensor. The y-axis is chosen coincident with the
w-axis. Ø (degrees) is the angle between its subscripted parameters.
ETA = (Xxx - Xyy)/Xzz. |
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Table 1. Chlorine nqcc's in H3C-CCl3 (MHz). The subscripts cc, etc.
in parentheses are the axes labels of Ref. [1]. |
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Calc. |
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Expt. [1] |
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35Cl |
Xuu(cc) |
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28.06 |
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26.8907(9) |
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Xvv(aa) |
- |
66.87 |
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65.5378(12) |
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Xww(bb) |
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38.81 |
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38.6472(12) |
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Xuv(ac) |
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35.29 |
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36.510(23) |
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RMS |
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1.03 (2.3 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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39.74 |
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39.571(14) |
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Xyy |
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38.81 |
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38.6472(12) |
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Xzz |
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78.55 |
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78.218(14) |
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ETA |
- |
0.0119 |
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0.0118(2) |
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Øz,u |
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71.68 |
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70.846(9) |
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Øu,CCl |
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70.45 |
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70.45(25) |
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Øz,CCl |
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1.24 |
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0.40 |
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The pyramid formed by the z-principal axes of the three Cl nqcc
tensors is somewhat 'flatter' than the molecular pyramid. This is
typical of the pyramidal trichlorides. |
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Table 2. 37Cl
nqcc's in 37Cl35Cl2CCH3
(MHz). |
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Calc. |
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Expt. [1] |
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37Cl |
Xaa |
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53.33 |
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52.3028(16) |
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Xbb |
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30.59 |
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30.4585(16) |
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Xcc |
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22.74 |
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21.8443(11) |
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|Xac| |
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26.95 |
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28.032(76) |
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RMS |
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0.79 (2.3 %) |
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RSD |
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0.44 (1.1 %) |
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Xxx |
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31.32 |
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31.249(46) |
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Xyy |
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30.59 |
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30.4585(16) |
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Xzz |
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61.91 |
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61.708(46) |
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ETA |
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0.0119 |
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0.0128(7) |
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Øz,c |
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72.34 |
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71.45(4) |
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Øc,CCl |
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71.10 |
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71.10 |
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Øz,CCl |
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1.24 |
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0.35 |
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| Table 2. Molecular structure parameters, ro [2] (Å and degrees). |
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CCl |
1.7712 |
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CC |
1.541 |
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CH |
1.090 |
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CCH |
108.90 |
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CCCl |
109.55 |
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| Table 3. Atomic coordinates. |
| (More figures are shown than are significant.) |
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u (Å) |
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v (Å) |
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w (Å) |
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Cl |
- |
0.360889 |
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1.669090 |
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0.0 |
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Cl |
- |
0.360889 |
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0.834545 |
± |
1.445474 |
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C |
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0.231807 |
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0.0 |
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0.0 |
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C |
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1.772807 |
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0.0 |
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0.0 |
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H |
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2.125877 |
- |
1.031233 |
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0.0 |
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H |
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2.125877 |
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0.515671 |
± |
0.893074 |
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[1] L.Dore and Z.Kisiel, J.Mol.Spectrosc. 189,228(1998). |
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[2] R.Holm, M.Mitzlaff, and H.Hartmann, Z.Naturforsch. 23a,307(1968). |
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CFCl3 |
SiHCl3 |
F3C-CCl3 |
OPCl3 |
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NCl3 |
PCl3 |
AsCl3 |
SPCl3 |
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CH3Cl |
CH2Cl2 |
CHCl3 |
CH3CH2Cl |
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Go back |
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Table of Contents |
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Molecules/Chlorine |
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CH3CCl3_2.html |
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Last
Modified 3 June 2003 |
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