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OBrO |
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in Bromine Dioxide (Multiplicity 2)
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Bromine nqcc's in and molecular structures of OBrO have been reported by Müller et al. [1]. Calculation was made here of the bromine nqcc's on these ro, rz, and re
structures. These nqcc's are compared with the experimental
values in Tables 1 and 2. Structure parameters are compared in
Table 3. |
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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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Table 1. 79Br nqcc's
in OBrO (MHz). Calculation was made on the ro, rz, and re molecular structures. |
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Calc / ro
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Calc / rz |
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Calc / re |
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Expt. [1] |
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Xaa |
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362.17 |
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362.35 |
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360.34 |
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356.221(65) |
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Xbb |
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19.03 |
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19.20 |
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17.76 |
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22.118(53) |
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Xcc |
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381.20 |
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381.56 |
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378.10 |
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378.339(62) |
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RMS |
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4.21 (1.67 %) |
4.34 (1.72 %) |
3.46 (1.37 %) |
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RSD |
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1.58 (0.39 %) |
1.58 (0.39 %) |
1.58 (0.39 %) |
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Table 2. 81Br nqcc's
in OBrO (MHz). Calculation was made on the ro, rz, and re molecular structures. |
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Calc / ro
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Calc / re |
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Expt. [1] |
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Xaa |
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302.58 |
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302.73 |
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301.05 |
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297.587(65) |
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Xbb |
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15.90 |
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16.04 |
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14.84 |
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18.445 |
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Xcc |
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318.48 |
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318.78 |
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315.89 |
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316.032 |
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RMS |
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3.53 (1.68 %) |
3.64 (1.73 %) |
2.89 (1.37 %) |
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RSD |
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1.38 (0.40 %) |
1.38 (0.40 %) |
1.38 (0.40 %) |
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| Table 3. OBrO Molecular structure parameters
[1] (Å and degrees). |
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ro |
rz |
re |
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BrO |
1.6491(15) |
1.64968(1) |
1.644 |
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OBrO |
114.44(25) |
114.429(1) |
114.3 |
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[1] H.S.P.Müller, C.E.Miller, and E.A.Cohen, J.Chem.Phys. 107,8292(1997). |
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OClO |
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Table of Contents |
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Molecules/Bromine |
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BrO2.html |
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Last
Modified 3 Feb 2008 |
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