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C5H5-Fe-C5H4Cl |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Chloroferrocene
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Calculation of the Cl nqcc tensors in chloroferrocene was made on an ro
structure derived by Drouin et al. [1]. (Structure parameters,
derived from atomic coordinates given in Table III of ref. [1], are given here in Z-matrix format.) These are compared with experimental nqcc's [1,2] in Tables 1 and 2.
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In Table 1, 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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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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Table 1. Chlorine
nqcc's in Chloroferrocene (MHz).
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Calc. |
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Expt. [2] |
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35Cl |
Xaa |
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10.65 |
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- 8.974(4)
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Xbb |
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27.20 |
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28.41(5) |
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Xcc |
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37.85 |
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37.38(5) |
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|Xab| |
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54.41 |
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RMS |
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1.22 (4.9 %)
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RSD |
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0.49 (1.1 %) |
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Xxx |
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36.11 |
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Xyy |
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37.85 |
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Xzz |
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73.96 |
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ETA |
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0.0235 |
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Øz,a |
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49.32 |
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Øa,CCl |
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50.10 |
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Øz,CCl |
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0.78 |
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37Cl |
Xaa |
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- 9.99
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Xbb |
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19.84 |
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20.80(6) |
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Xcc |
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29.83 |
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29.47(6) |
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|Xab| |
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43.09 |
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RMS |
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0.96 (4.9 %)
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RSD |
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0.44 (1.1 %) |
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Table 2. 35Cl
nqcc's in isotopomers Chloroferrocene (MHz). See here for atomic numbering.
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Isotopomer
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Parameter
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Calc. |
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Expt. [1] |
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54Fe |
Xaa |
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10.57 |
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- 8.754(14)
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Xbb - Xcc |
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65.12 |
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65.81(2) |
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57Fe |
Xaa |
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10.69
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Xbb - Xcc |
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65.01
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65.77(22)
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13C(1)
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Xaa |
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10.51
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- 9.248(56)
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Xbb - Xcc |
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65.19
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66.149(38)
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13C(2) |
Xaa |
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10.29
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Xbb - Xcc |
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65.40
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65.993(19)
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13C(3) |
Xaa |
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10.49
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Xbb - Xcc |
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65.20
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66.445(18)
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13C(6) |
Xaa |
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- 9.97
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- 9.686(61)
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Xbb - Xcc |
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65.72
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65.774(30)
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13C(7) |
Xaa |
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10.01
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- 8.183(43)
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Xbb - Xcc |
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65.68
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66.347(29)
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13C(8) |
Xaa |
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10.61
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- 8.798(43)
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Xbb - Xcc |
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65.09
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65.814(24)
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[1] B.J.Drouin, J.J.Dannemiller, and S.G.Kukolich, J.Chem.Phys. 112(2),747(2000).
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[2] B.J.Drouin, T.G.Lavaty,
P.A.Cassak, and S.G.Kukolich, J.Chem.Phys. 107(17),6541(1997);
B.J.Drouin, P.A.Cassak, and S.G.Kukolich, Inorg.Chem. 36,2868(1997). |
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Bromoferrocene
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Table of Contents |
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Molecules/Chlorine |
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chloroferrocene.html |
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Last
Modified 21 Nov 2011 |
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