AsCl3

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Arsenic and Chlorine


Nuclear Quadrupole Coupling Constants


in Arsenic Trichloride


 







 
Dore et al. [1] determined both arsenic and chlorine nqcc's in arsenic trichloride.  A substitution structure was determined by Cazzoli et al. [2].
 
Calculation was made here on the substitution structure of both arsenic and chlorine nqcc's.  The results are given in Table 1.  Structure parameters and atomic coordinates are given in Tables 2 and 3.

 


 




Coordinate Systems
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 Cl atom in the uv-plane.
The 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.

 








   







Table 1. Arsenic and Chlorine nqcc's in AsCl3 (MHz).
   










Calc.
Expt. [1]
   







75As Xzz - 169.5 - 175.67(69)

 



35Cl Xuu 10.31 11.0(12)
Xvv - 35.26
Xww 24.95
Xuv 32.36
 
Xxx 27.10
Xyy 24.95
Xzz - 52.06 - 71.1 *
ETA - 0.0413
Øz,u 62.57
Øu,AsCl 61.33
Øz,AsCl   1.24
 


 







 
* Bond axis value derived in Ref. [1] using Xzz = Xuu/cos(ClAsCl).
 
The pyramid formed by the z-principal axes of the three Cl nqcc tensors is somewhat 'flatter' than the molecular pyramid.  This is typical of the pyramidal trichlorides.
   

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

  







  AsCl 2.160(3)
  ClAsCl 98.9(4)
 
 
Table 3. Atomic coordinates 
(More figures are show than are significant.)
   u (Å)    v (Å)    w (Å)
Cl -0.407131  1.895155  0.0
Cl -0.407131 -0.947577 ±1.641252
As  0.629203  0.0  0.0
 
 

[1] L.Dore, G.Cotti, C.Degli Esposti, G.Cazzoli, and J.M.Colmont, J.Mol.Spectrosc. 174,479(1995).
[2] G.Cazzoli, P.Forti, and B.Lunelli, J.Mol.Spectrosc. 69,71(1978).

 








 








AsP AsD3 AsH2 Vinylarsine

PCl3 CHCl3 SiHCl3 CH3CCl3
NCl3 SPCl3 CFCl3 OPCl3
 

 








Table of Contents




Molecules/Arsenic




Molecules/Chlorine







 













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Last Modified 30 Jan 2006