AsBr3






















 







Arsenic and Bromine


Nuclear Quadrupole Coupling Constants


in Arsenic Tribromide


 








 








An rz structure arsenic trichloride of was determined by Robiette [1].  Calculation was made here on this structure of the arsenic and chlorine nqcc tensors.  The results are given in Table 1.  Structure parameters and atomic coordinates are given in Tables 2 and 3.

 


 





In Table 1, Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 3, Xvv and Xww are the components along the v- and w- axes for the Br atom in the uv-plane.

Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RSD is the calibration residual standard deviation of the PBE1PBE/6-311++G(3df,3pd) model for calculation of the As efg/nqcc, and of the B1LYP/TZV(3df,3p) model for calculation of the Br efg's/nqcc's.











 








   







Table 1. Arsenic and Bromine nqcc's in As79Br3 (MHz).
   










Calc.
Expt.
   







75As Xzz - 145.1




 







RSD
3.5 (2.8 %)



 







79Br Xuu
- 91.80




Xvv
303.27




Xww - 211.47




Xuv - 259.14




 







RSD

1.58 (0.39 %)




 







Xxx - 220.11




Xyy - 211.47




Xzz
431.58




ETA - 0.0200




Øz,u
62.04




Øu,AsCl
63.66




Øz,AsCl
  1.62



 







 







   








Table 2.  Structure parameters, rz [1] (Å and degrees).

  








 

AsBr 2.324(3)

 

BrAsBr 99.8(2)

 








 













Table 3. Atomic coordinates 
(More figures are show than are significant.)







   u (Å)    v (Å)    w (Å)






Cl -0.261946  2.052685  0.0

Cl -0.261946 -1.026342 ±1.777677

As  0.827761  0.0  0.0


 








 








[1] A.G.Robiette, J.Mol.Struct. 35,81(1976).

 








 








AsCl3 AsD3 CHBr3


 








 








Table of Contents




Molecules/Arsenic




Molecules/Bromine







 













AsBr3.html






Last Modified 29 May 2014