SO2Cl2
























 






Chlorine


Nuclear Quadrupole Coupling Constants


in Sulfuryl Chloride


 








 








 








The complete 35Cl and 37Cl nqcc tensors in sulfuryl chloride were determined by Merke and Dreizler [1].

 








Calculations of the nqcc's were made here on an ropt structure given by MP2/6-311+G(3df) optimization.  These are compared with the experimental nqcc's in Tables 1 and 2.  Calculated nqcc's for SO237Cl2 are given in Table 3.  Structure parameterrs are given in Table 4.

 








In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.

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 efg's/nqcc's. 

 








 








   






Table 1. Chlorine nqcc's in SO235Cl2 (MHz).  Calculation was made on the ropt structure.
   









Calc.
Expt. [1]
   






35Cl Xaa - 33.43 - 33.049(6)


Xbb
- 7.49
- 7.307(9)


Xcc
40.91
40.356(9)


Xab ±
 54.61
 ±
 52.67(63)

 







RMS
0.40 (1.5 %)




RSD
0.49 (1.1 %)



 







Xxx
35.68
34.04(61)


Xyy
40.91
40.3560(94)


Xzz - 76.59 -
 74.40(61)


ETA
0.0684
0.085(9)


Øz,a
38.32
 ± 38.136(79)


Øa,SCl
39.90




Øz,SCl
  1.58



 







 








 







 
   






Table 2. Chlorine nqcc's in SO235Cl37Cl (MHz).  Calculation was made on the ropt structure.
   









Calc.
Expt. [1]
   






35Cl Xaa - 29.95 -
 29.582(17)


Xbb -
 10.96 -
 10.758(25)


Xcc
40.91
40.340(25)


Xab +/- 55.32
 +/-
 52.3(14)


 






RMS
0.41 (1.5 %)




RSD
0.49 (1.1 %)



 






37Cl Xaa - 29.04 -
 28.723(18)


Xbb
- 3.20
- 3.099(28)


Xcc
32.24
31.822(28)


Xab -/+ 42.31
 -/+
 37.3(19)


 





  RMS
0.31 (1.5 %)




RSD
0.44 (1.1 %)



 







 








 








   






Table 3. Chlorine nqcc's in SO237Cl2 (MHz).  Calculation was made on the ropt structure,
   









Calc.
Expt.
   






37Cl Xaa - 26.34




Xbb
- 5.90




Xcc
32.24




Xab ± 43.04



 







RSD
0.44 (1.1 %)



 







 








 

Table 4.  SO2Cl2  Molecular structure parameters ropt = MP2/6-311+G(3df) optimization (Å and degrees).




S=O 1.4194

SCl 2.0113

O=S=O 123.60

O=SCl 107.65

ClSCl
 100.21


 








 








[1] I.Merke and H.Dreizler, Z.Naturforsch. A 47,1153(1992).

 








 








O=SCl2SCl2 SO2ClFSO2BrF SO2Cl CH3



 








 








Table of Contents




Molecules/Chlorine




 








 













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Last Modified 25 March 2015