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HOBr |
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in
Hypobromous Acid |
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Bromine nqcc's in HOBr and DOBr were
determined by Koga et al. [1]; and in DOBr, by Cohen et al. [3].
Equilibrium molecular structures were determined by Cohen et al. [2,3]. |
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Bromine nqcc's were calculated
here on the re structures. These are
compared with the experimental values in Tables 1 - 3. Molecular
structure parameters are given in Table 4. |
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In Tables 1 and 2, 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,3p) model for calculation of the nqcc's. |
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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 plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Table 1. Bromine nqcc's
in HOBr (MHz). Calculation was made on the re structure
[2]. |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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915.32 |
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915.663(57) |
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Xbb |
- |
449.16 |
- |
448.905(48) |
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Xcc |
- |
466.16 |
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466.758(48) |
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|Xab| |
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22.05 |
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RMS |
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0.42 (0.07 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
- |
449.51 |
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Xyy |
- |
466.16 |
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Xzz |
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915.68 |
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ETA |
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0.0182 |
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Øz,a |
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0.92 |
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Øa,OBr |
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2.00 |
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Øz,OBr |
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1.07 |
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81Br |
Xaa |
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764.72 |
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764.887(61) |
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Xbb |
- |
375.26 |
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374.991(50) |
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Xcc |
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389.47 |
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389.895(61) |
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|Xab| |
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18.40 |
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RMS |
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0.31 (0.06 %) |
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RSD |
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1.38 (0.40 %) |
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Table 2. Bromine nqcc's
in DOBr (MHz). Calculation was made on the re structure
[2]. |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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912.66 |
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912.885(43) |
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Xbb |
- |
446.49 |
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446.264(39) |
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Xcc |
- |
466.16 |
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466.622(39) |
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|Xab| |
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64.13 |
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RMS |
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0.32 (0.05 %) |
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RSD |
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1.58 (0.39 %) |
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81Br |
Xaa |
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762.50 |
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762.529(44) |
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Xbb |
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373.04 |
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372.746(39) |
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Xcc |
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389.47 |
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389.783(39) |
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|Xab| |
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53.53 |
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RMS |
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0.25 (0.05 %) |
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RSD |
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1.38 (0.40 %) |
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Table 3. Bromine nqcc's
in DOBr (MHz). Calculation was made on the re structure
[3]. |
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Calc. |
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Expt. [3] |
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79Br |
1.5 Xaa |
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1368.85 |
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1369.360(59) |
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(Xbb- Xcc)/4 |
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4.92 |
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5.0937(151) |
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|Xab| |
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64.34 |
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81Br |
1.5 Xaa |
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1143.64 |
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1143.789(62) |
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(Xbb- Xcc)/4 |
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4.11 |
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4.2543(149) |
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|Xab| |
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53.70 |
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| Table 4. HOBr.
Molecular structure parameters, partial re [2]
(Å and degrees). HO is assumed value. |
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re [2] |
re [3] |
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HO |
0.9643 (ass.) |
0.9640 |
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OBr |
1.82793(15) |
1.82800 |
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HOBr |
103.05(15) |
102.99 |
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[1] Y.Koga, H.Takeo, S.Kondo,
M.Sugie, C.Matsumura, G.A.McRae, and E.A.Cohen, J.Mol.Spectrosc.
138,467(1989). |
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[2] E.A.Cohen, G.A.McRae, T.L.Tan,
R.R.Friedl, J.W.C.Johns, and M.Noël, J.Mol.Spectrosc. 173,55(1995). |
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[3] E.A.Cohen, H.S.P.Müller,
T.L.Tan, and G.A.McRae, J.Mol.Spectrosc. 262,30(2010). |
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HOCl |
HOI |
OBrO
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Table of Contents |
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Molecules/Bromine |
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HOBr.html |
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Last
Modified 28 April 2010 |
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