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CH3CH2Br
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in Ethyl Bromide |
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Bromine nqcc's in ethyl bromide were
determined by Inagusa et al. [1] and by Gipp et al. [2]. A
substitution structure was determined by Inagusa et al.
Calculation of the nqcc's was made here on this structure.
These are compared with the experimental nqcc's [1] in Table 1. |
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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 CH3CH2Br (MHz). |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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420.05 |
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417.75(20) |
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Xbb |
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146.46 |
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144.04 |
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Xcc |
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273.59 |
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273.70 |
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|Xab| |
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292.78 |
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294.77(205) |
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RMS |
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1.93 (0.69 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
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270.58 |
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270.32(166) |
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Xyy |
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273.59 |
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273.71(17) |
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Xzz |
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544.17 |
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544.03(168) |
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ETA |
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0.0055 |
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0.0062(34) |
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Øz,a |
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22.97 |
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23.18 |
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Øa,CBr |
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22.24 |
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22.35 |
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Øz,CBr |
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0.73 |
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0.83 |
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81Br |
Xaa |
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351.20 |
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349.12(22) |
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Xbb |
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122.62 |
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120.47 |
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Xcc |
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228.57 |
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228.65 |
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|Xab| |
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244.36 |
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245.32(252) |
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RMS |
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1.73 (0.74 %) |
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RSD |
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1.38 (0.40 %) |
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Molecular Structure, rs [1].
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[1] T.Inagusa and M.Hayashi, J.Mol.Spectrosc. 129,160(1988). |
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[2] J.Gripp, H.Dreizler, and R.Schwarz, Z.Naturforsch.
40a,575(1985). |
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CH3CH2Cl |
CH3GeH2Br |
CH3Br |
CH3CH2CN |
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Table of Contents |
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Molecules/Bromine |
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CH3CH2Br.html |
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Last
Modified 3 June 2003 |
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