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t-FHC=CHBr
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in trans-1,2-Bromofluoroethene |
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In Table 1, the subscripts
a,b,c refer to the principal axes of the inertia tensor.
Subscripts x,y,z refer to the principal axes of the nqcc tensor.
The nqcc y-axis is chosen coincident with the c-axis. Ø
(degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root measn square
difference between calculated and experimental diagonal nqcc. RSD
is the residual standard deviation of the calibration of the
computional model for calculation of the nqcc's. |
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Table 1. Bromine nqcc's
in t-FHC=CHBr (MHz). |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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519.27 |
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514.499(12) |
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Xbb |
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232.79 |
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227.489 |
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Xcc |
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286.48 |
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287.01(18) |
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|Xab| |
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243.56 |
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265.9(75) |
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RMS |
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4.13 (1.2 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
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304.78 |
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313.3(37) |
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Xyy |
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286.48 |
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287.01(18) |
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Xzz |
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591.26 |
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600.3(37) |
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ETA |
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0.0309 |
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0.0880(1) |
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Øz,a |
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16.46 |
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17.9(3) |
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Øa,CBr |
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17.0 |
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17.0 |
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Øz,CBr |
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0.6 |
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81Br |
Xaa |
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433.93 |
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429.897(9) |
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Xbb |
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194.58 |
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190.137 |
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Xcc |
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239.35 |
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239.76(18) |
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|Xab| |
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203.34 |
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223.7(71) |
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RMS |
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3.47 (1.2 %) |
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RSD |
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1.38 (0.40 %) |
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| Table 2. Structure parameters [1] (Å and degrees). |
| Figures in italics
are ab initio MP2/6-311G** optimized values. H1 is bonded to the same C as Br. |
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CBr |
1.880 |
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CC |
1.333 |
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CF |
1.313 |
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CH1 |
1.082 |
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CH2 |
1.084 |
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CCBr |
121.1 |
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CCF |
120.6 |
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CCH1 |
122.3 |
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CCH2 |
125.5 |
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[1] J.Shimada, Y.Tatamitani, B.Liu, and T.Ogata, J.Mol.Struct. 612,155(2002). |
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H2C=CHBr |
H2C=CFBr |
c-FHC=CHBr |
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H2C=CHCl |
c-ClHC=CHF |
t-ClHC=CHF |
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Table of Contents |
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Molecules/Bromine |
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tCHFCHBr.html |
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Last
Modified 17 Feb 2004 |
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