DGeBr


















 





 









Bromine and Germanium


Nuclear Quadrupole Coupling Constants


in Bromogermylene


 








 








 








Bromine and germanium nqcc's in DGeBr as well as an ro molecular structure have been reported by Kang et al. [1].  Calculations of the bromine and germanium nqcc tensors were made here on this structure.  These are compared with the experimental nqcc's in Tables 1 and 2.  Structure parameters are given in Table 3.

 








In Table 1, 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 y-axis is chosen coincident with the c-axis.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of average experimental nqcc).  RSD is the residual standard deviation of calibration of the computational model for calculation of the nqcc's.

 








 








   







Table 1.  Bromine nqcc's in D74GeBr (MHz).

   








Calc.
Expt. [1]

 







79Br Xaa
236.25
243.246(1)


Xbb - 242.89 - 239.008(3)

  Xcc
    6.64
  - 4.238(3)


|Xab|
    2.40



 







RMS
7.80 (4.81 %)




RSD
1.58 (0.39 %)



 







Xxx - 242.90




Xyy
    6.64




Xzz
236.26




ETA - 1.056




z,a
0.29




a,GeBr
1.18




z,GeBr
0.89



 






81Br Xaa
197.38
203.202(2)


Xbb - 202.93 - 199.666


Xcc
    5.55
  - 3.536


|Xab|
    1.99



 







RMS
6.51 (4.80 %)




RSD
1.38 (0.40 %)



 







 








 








   








Table 2.  Germanium nqcc's in D73Ge79Br (MHz).  












Calc (1) = B3P86/6-311G(2d) model



Calc (2) = B3PW91/6-311G(2d) model










 
 







Calc (1)

Calc (2)
Expt. [1]

 








Xaa
  11.40
  12.01
    8.641(16)

Xbb
177.04
176.44
220(21)

Xcc - 188.44 - 188.46 - 229(21)

|Xab|
  34.91
  35.19



 







RSD
0.95 (1.1 %)
0.96 (1.1 %)



 








 








 








Table 3. Molecular Structure, ro [1] DGe = 1.6131(3)





GeBr = 2.3263(1)





DGeBr = 94.1(1)o

 








 








[1] L.Kang, F.X.Sunahori, D.J.Clouthier, A.J.Minei, and S.E.Novick, J.Chem.Phys. 130,124317(2009); 63rd OSU International Symposium on Molecular Spectroscopy, 2009.

 








 








HCBr HSiBr HCCl



HSiCl HGeCl FSiCl



 








 








Table of Contents




Molecules/Bromine




Molecules/Germanium




 








 













DGeBr.html






Last Modified 7 July 2009