Cl2O


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Chlorine


Nuclear Quadrupole Coupling Constants


in Dichlorine Monoxide


 








 








 








In Table 1, 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,2p) model for calculation of the chlorine nqcc's. 

 








Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 








 








 
   







Table 1. Chlorine nqcc's in Cl2O (MHz).  Calculation was made on the equilibrium molecular structure of Nakata et al. [3].
   










Calc.
Expt. [1]
   







35Cl2 Xaa - 71.96 - 71.45


Xbb
  7.02
  6.86


Xcc
64.93
64.59


Xab 83.14 82  [2]

 







RMS
0.37 (0.8 %)




RSD
0.49 (1.1 %)



 







Xxx
  59.58




Xyy
  64.93




Xzz - 124.51




ETA
0.043




z,a
32.20




a,OCl
34.56




z,OCl
  2.26



   





37Cl2 Xaa - 56.71




Xbb
  5.53




Xcc
51.18




Xab 65.53



 







 








 








The angle between the two z-axes is 4.52o larger than the ClOCl angle.  This is typical of  the XCl2 dichloride moiety.

 








 

Table 2.  Molecular structure parameters re [3] ( and degrees).




ClO 1.69587

ClOCl 110.886


 








 








[1] R.H.Jackson and D.J.Millen, "Advances in Molecular Spectroscopy" (A.Mangini, ed.), Vol.III,  pp.1157-1164 (Pergamon Press, Oxford, 1962).


[2] M.Sugie, M.Ayabe, H.Takeo, and C.Matsumura, J.Mol.Struct. 352/353,259(1995).

[3] M.Nakata, M.Sugie, H.Takeo, C.Matsumura, T.Fukuyama, and K.Kuchitsu, J.Mol.Spectrosc. 86,241(1981).

 









R.H.Jackson and D.J.Millen, Proc.Chem.Soc. 10(1959):  Xaa =  -74 MHz, Xbb = 8 MHz, and Xcc = 66 MHz.


G.E.Herberich, R.H.Jackson, and D.J.Millen, J.Chem.Soc. A 336(1966): ro and rs structures.

 








 









SCl2 OCCl2 SCCl2


FClO3 HOCl FClO2


ClO2 ClO CH3OCl


 








 








Table of Contents




Molecules/Chlorine




 








 













Cl2O.html






Last Modified 22 June 2004