ClF3




















 









Chlorine


Nuclear Quadrupole Coupling Constants

in Chlorine Trifluoride

 








 








 








Chlorine nqcc's in chlorine trifluoride were determined by Müller [1] and Haubrich, Roehrig, and Kukolich [2].  Equilibrium [1] and effective [2] molecular structure were derived.

 








Calculation of the chlorine nqcc's was made here on the equilibrium structure.   These nqcc's are compared with the experimental values in Table 1.  The structure parameters are compared in Table 2.

 








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. 

 








 







 
   






Table 1. Chlorine nqcc's in ClF3 (MHz).  Calculation was made on the equilibrium molecular structure [1].
   









Calc.
Expt. [1]
   






35Cl Xaa
- 81.41
- 82.0281(90)


Xbb
- 65.33
- 65.3590(101)


Xcc
146.74
147.3871(86)

 







RMS
0.52 (0.52 %)




RSD
0.49 (1.1 %)



 






37Cl Xaa
- 64.16
- 64.6464(119)


Xbb
- 51.48
- 51.5264(102)


Xcc
115.64
116.1728(127)

   






RMS
0.41 (0.53 %)




RSD
0.44 (1.1 %)



 







 








 













Table 2.  Molecular structure parameters (Ċ and degrees).






T-Shape   re [1]   ro [2] ro [3]






ClFax 1.5967 1.59851.598

ClFeq 1.69664 1.700731.698

FaxClFeq 87.45 87.4887o29'


 








 








[1] H.S.P.Müller, Phys.Chem.Chem.Phys. 3,1570(2001).

[2] S.T.Haubrich, M.A.Roehrig, and S.G.Kukolich, J.Chem.Phys. 93,121(1990).

[3] D.F.Smith, J.Chem.Phys. 21,609(1953):  Xaa = -81.2, Xbb = -64.7, and Xcc = 146 MHz

 








 








ClF FClO2 FClO3


 








 








Table of Contents




Molecules/Chlorine




 








 













ClF3.html






Last Modified 4 June 2003