OBrO
 
 
 

 









Bromine


Nuclear Quadrupole Coupling Constants

in Bromine Dioxide (Multiplicity 2)


 







 
 
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.  
 
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.

 







 
 
   







Table 1.  79Br nqcc's in OBrO (MHz).  Calculation was made on the ro, rz, and re molecular structures.
   








Calc / ro Calc / rz
Calc / re
Expt. [1]
   






Xaa 362.17 362.35 360.34 356.221(65)
Xbb   19.03   19.20   17.76   22.118(53)
Xcc - 381.20 - 381.56 - 378.10 - 378.339(62)
 
RMS 4.21 (1.67 %) 4.34 (1.72 %) 3.46 (1.37 %)
RSD 1.58 (0.39 %) 1.58 (0.39 %) 1.58 (0.39 %)
 

 
 
   







Table 2.  81Br nqcc's in OBrO (MHz).  Calculation was made on the ro, rz, and re molecular structures.
   








Calc / ro Calc / rz
Calc / re
Expt. [1]
   






Xaa 302.58 302.73 301.05 297.587(65)
Xbb   15.90   16.04   14.84   18.445
Xcc - 318.48 - 318.78 - 315.89 - 316.032
 
RMS 3.53 (1.68 %) 3.64 (1.73 %) 2.89 (1.37 %)
RSD 1.38 (0.40 %) 1.38 (0.40 %) 1.38 (0.40 %)
 
 
 
Table 3.  OBrO Molecular structure parameters [1] (Å and degrees).
 
   ro    rz   re
 
BrO 1.6491(15) 1.64968(1) 1.644
OBrO 114.44(25) 114.429(1) 114.3
 
 
[1] H.S.P.Müller, C.E.Miller, and E.A.Cohen, J.Chem.Phys. 107,8292(1997).
 
 
OClO
 

 








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Molecules/Bromine



 

 













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Last Modified 3 Feb 2008