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CHF2Br |
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PDF |
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in Bromodifluoromethane |
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Bromine nqcc's in bromodifluoromethane were determined
by Ogata et al. [1], who also derived an effective ro molecular
structure. Calculation of the nqcc's was made here on this structure.
Calculated and experimental nqcc's are compared in Tables 1 and 2.
Structure parameters are given in Table 3. |
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In Tables 1 and 2, 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 b-axis. These are
perpendicular to the symmetry plane of the molecule. 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
(percentage of average of absolute experimental nqcc's).
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 CHF279Br (MHz). |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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530.28 |
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521.28(9) |
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Xbb |
- |
282.62 |
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279.80(6) |
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Xcc |
- |
247.66 |
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241.48 |
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|Xac| |
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183.87 |
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187.1(26) |
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RMS |
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6.58 (1.9 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
- |
288.93 |
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284.9(23) |
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Xyy |
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282.62 |
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279.80(6) |
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Xzz |
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571.55 |
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564.7(23) |
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ETA |
- |
0.011 |
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0.009(4) |
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Øz,a |
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12.6 |
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13.1(3) |
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Øa,CBr |
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12.5 |
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12.6(5) |
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Øz,CBr |
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0.1 |
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Table 2. Bromine nqcc's
in CHF281Br (MHz). |
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Calc. |
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Expt. [1] |
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81Br |
Xaa |
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443.09 |
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435.61(10) |
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Xbb |
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236.12 |
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233.84(6) |
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Xcc |
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206.97 |
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201.76 |
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|Xac| |
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153.49 |
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148.5(29) |
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RMS |
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5.42 (1.9 %) |
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RSD |
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1.38 (0.40 %) |
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Xxx |
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241.39 |
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234.6(25) |
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Xyy |
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236.12 |
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233.84(6) |
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Xzz |
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477.51 |
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468.5(25) |
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ETA |
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0.011 |
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0.002(5) |
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Øz,a |
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12.6 |
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12.5(4) |
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Øa,CBr |
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12.5 |
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12.6(5) |
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Øz,CBr |
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0.1 |
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| Table 5. Structure
parameters, ro [2] (Å and degrees). |
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CBr |
1.908(15) |
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CF |
1.347(11) |
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CH |
1.098 |
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BrCH |
110.8 |
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BrCF |
110.6(8) |
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FCF |
107.4(1) |
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| Z-Matrix |
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| H |
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| C |
1 |
R2 |
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| Br |
2 |
R3 |
1 |
A3 |
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| F |
2 |
R4 |
3 |
A4 |
1 |
D |
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| F |
2 |
R4 |
3 |
A4 |
1 |
- D |
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| R2 = 1.098 |
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| R3 = 1.908 |
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| R4 = 1.347 |
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| A3 = 110.8 |
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| A4 = 110.6 |
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| D = 120.5735 |
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[1] T.Ogata, S.Kuwano, and S.Oe, J.Mol.Spectrosc. 185,147(1997).
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BrClCF2 |
CH3Cl |
CH3Br |
CF2Cl2 |
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CHF2Cl |
CF3Cl |
CF3Br |
CH2Cl2 |
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CH2FCl |
CH2Br2 |
BrClCH2 |
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Table of Contents |
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Molecules/Bromine |
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CHBrF2.html |
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Last
Modified 16 Dec 2004 |
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