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B2H5Br
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Boron and Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in Bromodiborane |
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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 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. Boron nqcc's
in B2H579Br (MHz). |
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Calc. |
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Expt. |
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11B(1) |
Xaa |
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0.863 |
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Xbb |
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1.717 |
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Xcc |
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2.580 |
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|Xab| |
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1.283 |
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11B(2) |
Xaa |
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0.210 |
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Xbb |
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2.125 |
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Xcc |
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1.915 |
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|Xab| |
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0.236 |
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Table 2. Bromine nqcc's
in 11B2H5Br (MHz). |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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289.89 |
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288.02(24) |
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Xbb |
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151.29 |
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150.20(59) |
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Xcc |
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138.60 |
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137.82(59) |
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|Xab| |
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198.90 |
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198(9) |
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RMS |
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1.33 (0.69 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
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227.72 |
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227(6) |
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Xyy |
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138.60 |
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137.9(4) |
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Xzz |
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366.33 |
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365(6) |
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ETA |
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0.243 |
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0.24(2) |
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Øz,a |
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21.02 |
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21.0(7) |
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Øa,BBr |
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22.16 |
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22.1(3) |
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Øz,BBr |
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1.14 |
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1.1(10) |
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81Br |
Xaa |
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242.36 |
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240.88(23) |
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Xbb |
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126.56 |
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125.80(40) |
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Xcc |
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115.80 |
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115.08(40) |
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|Xab| |
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166.00 |
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166(8) |
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RMS |
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1.05 (0.65 %) |
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RSD |
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1.38 (0.40 %) |
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| Table 3. Molecular structure parameters, rs [1] (Å
and degrees). |
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BB |
1.773 |
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B(2)Br |
1.930 |
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BHt |
1.196 |
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Hb ... Hb |
1.992 |
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BBBr |
121.4 |
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BBHt |
119.9 |
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[1] A.C.Ferguson and C.D.Cornwell, J.Chem. Phys. 53,1851(1970). |
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B2H6 |
B2H5Cl |
B2H5NH2 |
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Table of Contents |
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Molecules/Boron |
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Molecules/Bromine |
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B2H5Br.html |
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Last
Modified 31 Oct 2008 |
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