ClPO2
 
 
 
 


Chlorine


Nuclear Quadrupole Coupling Constants

in Phosphenic Chloride

 







 
 
Chlorine nqcc's in phosphenic chloride have been determined by Brupbacher-Gatehouse, et al. [1,2].  In addition, ro and rdelI/delP structures were determined [2].
 
Calculation of the nqcc's was made here on the rdelI/delP structure.  These are compared with the experimental nqcc's in Tables 1 and 2.  Structure parameters are given in Table 3.
In Tables 1 and 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 ClPO2 (MHz).  Calculation was made on the rdelI/delP structure.
   









Calc.
Expt. [1,2]
   





35Cl Xaa - 59.67 - 59.2445(5)
Xbb 39.71 38.9569(18)
Xcc 19.96 20.2875(16)
 
RMS 0.53 (1.4 %)
RSD 0.49 (1.1 %)
 
37Cl Xaa - 47.02 - 46.6919(34)
Xbb 31.30 30.7083(114)
Xcc 15.73 15.9836(102)
   
RMS 0.42 (1.3 %)
RSD 0.44 (1.1 %)
 

 
 
   






Table 2. Chlorine nqcc's in ClP16O18O (MHz).  Calculation was made on the rdelI/delP structure.
   









Calc.
Expt. [1,2]
   





35Cl Xaa - 59.46 - 59.0337(50)
Xbb 39.50 38.7592(103)
Xcc 19.96 20.2745(94)
|Xab|   4.56
 
RMS 0.53 (1.3 %)
RSD 0.49 (1.1 %)
 
37Cl Xaa - 46.87
Xbb 31.14
Xcc 15.73
  |Xab|   3.46
 
RSD 0.44 (1.1 %)
 
 
 
Table 3.  Molecular structure parameters, ro and rdelI/delP [2].  (Å and degrees).
 
rdelI/delP    ro
ClP 1.972(2) 1.971(6)
P=O 1.448(2) 1.450(4)
ClP=O 112.9(2) 113.0(5)
 
 

[1] B.Brupbacher-Gatehouse and P.Rupper, J.Mol.Spectrosc. 209,11(2001).
[2] B.Brupbacher-Gatehouse, J.Am.Chem.Soc. 122,4171(2000).
 
 
ClPO PCl3 OPCl3 SPCl3
H2C=PCl
 

 








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Last Modified 9 May 2006