HSiBr


 

 









Bromine


Nuclear Quadrupole Coupling Constants


in Monobromosilylene


 







 
Calculation of the Br nqcc tensor in monobromosilylene was made here on the ro structure of Harjanto et al. [1], and on the estimated rez structure of Hostutler et al. [2].  These are compared in Tables 1 and 2 with the experimental nqcc's of Tackett et al. [3].

 


 




In Tables 1 and 2, 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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
 
RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the B1LYP/TZV(3df,3p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.

 







 
   







Table 1.  79Br nqcc's in HSiBr (MHz).  Calculation was made on the ro structure of Harjanto et al. [1], and on the estimated rez structure of Hostutler et al. [2]
   








Calc. [1]

Calc. [2]
Expt. [3]
   






Xaa 224.46 223.57 225.018(2)
Xbb - Xcc - 264.49 - 266.86 - 252(11)
Xbb - 244.48 - 245.21 - 238.5(55)
Xcc   20.01   21.64   13.5(55)
|Xab|   10.85   12.95
 
RMS 5.1 (3.2 %) 6.2 (3.9 %)
RSD 1.58 (0.39 %) 1.58 (0.39 %)
 
Xxx   20.01   21.64
Xyy - 244.73 - 245.57
Xzz 224.71 223.92
ETA 1.178 1.193
Øz,a   1.32   1.58
Øa,SiBr   1.45   1.42
Øz,SiBr   0.12   0.16
 
 
 
   







Table 2.  81Br nqcc's in HSiBr (MHz).  Calculation was made on the ro structure of Harjanto et al. [1], and on the estimated rez structure of Hostutler et al. [2]
   








Calc. [1]

Calc. [2]
Expt. [3]
   






Xaa 187.53 186.78 187.975(2)
Xbb - Xcc - 220.97 - 222.95 - 186(15)
Xbb - 204.25 - 204.87 - 187.0(75)
Xcc   16.72   18.08    -1.0(75)
|Xab|     9.06   10.82
 
RMS 14.3 (11.4 %)
15.1 (12.0 %)
RSD 1.38 (0.40 %) 1.38 (0.40 %)
 
Xxx   16.72   18.08
Xyy - 204.46 - 205.17
Xzz 187.74 187.08
ETA 1.178 1.193
Øz,a   1.32   1.58
Øa,SiBr   1.45   1.42
Øz,SiBr   0.12   0.16
 
 
 
 
Table 3.  HSiBr.  Molecular structure parameters, ro [1] and rez [2] (Å and degrees).
 
  ro   rez
HSi 1.518(1) 1.503(9)
SiBr 2.237(1) 2.235(1)
HSiBr   93.4(3)   92.8(4)


 
 

[1] H.Harjanto, W.W.Harper, and D.J.Clouthier, J.Chem.Phys. 105,10189(1996).
[2] D.A.Hostutler, N.Ndiege, D.J.Clouthier, and S.W.Pauls, J.Chem.Phys. 115,5485(2001).
[3] B.S.Tackett, D.J.Clouthier, J.N.Landry, and W.Jäger, J.Chem.Phys. 122,214314(2005).

 








 








SiH3Br SiF3Br SiH3Cl

SiCl2 SiH2Cl2 HCBr
 

 








Table of Contents




Molecules/Bromine



 

 













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Last Modified 22 Nov 2007