FClO2

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Chlorine


Nuclear Quadrupole Coupling Constants


in Chloryl Fluoride


 








 








 








Chlorine diagonal nqcc's in chloryl fluoride were first determined by Parent and Gerry [1].  The full nqcc tensor was later determined by Mller [2].  Zero-point average and approximate equilibrium structures were derived by Robiette, Parent, and Gerry [3].  Calculation of the chlorine nqcc's was made on these structures.  Calculated and experimental nqcc's are compared in Tables 1 and 2.  Structure parameters are given in Table 3.

 








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 b-axis, these are perpendicular to the molecular symmetry plane.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 








 








 
   








Table 1.  35Cl nqcc's in FClO2 (MHz).  Calculation was made on the zero-point average (rz) and equilibrium (re) molecular structures of Robiette et al. [3].
   










Calc. re
Calc. rz
Expt. [2]
   








Xaa - 35.12 - 34.70 - 34.90065(43)

Xbb - 17.50 - 17.67 - 17.10863(53)

Xcc
52.62
52.37
52.00928(39)

|Xac|
18.05
17.91
18.44(57)

 







RMS
0.44 (1.3 %) 0.40 (1.2 %)


RSD
0.49 (1.1 %) 0.49 (1.1 %)


 







Xxx - 38.69 - 38.24 - 38.66(23)

Xyy - 17.50 - 17.67 - 17.10863(53)

Xzz
56.19
55.91
55.77(23)

ETA - 0.377 - 0.368 - 0.3864(44)

z,c *
  11.18
  11.19
11.51(32)

c,ClF
105.76
105.73



z,ClF
  94.58
  94.54



 








 








* Figure, PDF

 








 








   








Table 2.  37Cl nqcc's in FClO2 (MHz).  Calculation was made on the zero-point average (rz) and equilibrium (re) molecular structures of Robiette et al. [3].
   










Calc. re
Calc. rz
Expt. [2]

 
 





Xaa - 27.75 - 27.42 - 27.57899(93)

Xbb - 13.80 - 13.92 - 13.48287(150)

Xcc
41.54
41.34
41.06186(85)

|Xab|
14.06
13.95
13.44(68)

 







RMS
0.34 (1.3 %) 0.31 (1.1 %)


RSD
0.44 (1.1 %) 0.44 (1.1 %)


 








 








 












Table 2.  Molecular structure parameters ( and degrees).
 




 rz [3]  re [3]





ClO 1.4223 1.4199

ClF 1.6965 1.6907

OClO 115.03 115.03

OClF 101.69 101.69


 








 








[1] C.R.Parent and M.C.L.Gerry, J.Mol.Spectrosc. 49,343(1974); J.Chem.Soc. Chem.Comm. 285(1972).


[2] H.S.P.Mller, J.Mol.Struct. 517-518,335(2000).

[3] A.G.Robiette, C.R.Parent, and M.C.L.Gerry, J.Mol.Spectrosc. 86,455(1981).

 








 








ClO2 FClO3 Cl2O


HOCl CH3OCl ClO



 








 








Table of Contents




Molecules/Chlorine




 








 













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Last Modified 20 March 2006