CH3SCl






 





 





 





 








Chlorine


Nuclear Quadrupole Coupling Constants


in Methanesulfenyl Chloride


 








 


















Calculation of the chlorine nqcc's in methanesulfenyl chloride was made on the ro structure of Guarnieri et al. [1].  These nqcc's are compared with the experimental [1] nqcc's in Tables 1 - 3.  Structure parameters are given in Table 4.

 








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

RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of average magnitude of experimental nqcc's).  RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the Cl nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.

 








 








   







Table 1. Chlorine nqcc's in CH3SCl (MHz).  Calculation was made on the ro structure [1].
   










Calc.
Expt. [1]
   







35Cl Xaa - 59.23 - 58.31(5)


Xbb
15.26
14.80(5)


Xcc
43.97
43.51(5)


|Xab|
45.43
43.94(180)

 







RMS
0.65 (1.7 %)



RSD
0.49 (1.1 %)



 







Xxx
36.76
35.40(6)


Xyy
43.97
43.51(5)


Xzz - 80.73 - 78.91(140)


ETA
0.089




z,a
25.33
25.12(60)


a,SCl
24.81
24.82(25)


z,SCl
  0.52



 






37Cl Xaa - 47.11 - 46.29(5)


Xbb
12.46
12.15(5)


Xcc
34.66
34.14(5)


|Xab|
35.45
33.59(140)

 







RMS
0.59 (1.9 %)



RSD
0.44 (1.1 %)



 







 








 








   







Table 2. Chlorine nqcc's in CD3SCl (MHz).  Calculation was made on the ro structure [1].
   










Calc.
Expt. [1]
   







35Cl Xaa - 53.52 - 52.79(5)


Xbb
  9.55
  9.27(5)


Xcc
43.97
43.52(5)


|Xab|
49.56
48.00(200)

 







RMS
0.52 (1.5 %)



RSD
0.49 (1.1 %)



 






37Cl Xaa - 42.72 - 42.12(5)


Xbb
  8.06
  7.83(5)


Xcc
34.66
34.29(5)


|Xab|
38.72
36.69(150)

 







RMS
0.43 (1.5 %)



RSD
0.44 (1.1 %)



 







 








 








   







Table 3. Chlorine nqcc's in CH334SCl (MHz).  Calculation was made on the ro structure [1].
   










Calc.
Expt. [1]
   







35Cl Xaa - 60.07 - 59.09(8)


Xbb
16.10
15.63(8)


Xcc
43.97
43.46(8)


|Xab|
44.73



 







RMS
0.69 (1.8 %)



RSD
0.49 (1.1 %)



 






37Cl Xaa - 47.78




Xbb
13.13




Xcc
34.66




|Xab|
34.87



 







RSD
0.44 (1.1 %)



 







 








 


Table 4. CH3SCl  Molecular structure parameters, ro [1] ( and degrees).  Structure parameters are given here in Z-matrix format.
 


XCH is the angle between the methyl group symmetry axis and the CH bond axes.
Tilt angle is between the methyl group symmetry axis and the the CS bond axis.
 




ClS 2.0372(23)


SC 1.7875(25)


CSCl   99.45(9)


CH 1.0822(69)


XCH 110.21(15)


Tilt angle   3.69(200)


 








 








[1] A.Guarnieri, L.Charpentier, and B.Kck, Z.Naturforsch. A 28,1721(1973).

 








A.Guarnieri, Z.Naturforsch. A 23,1867-L(1970).

A.Guarnieri, Z.Naturforsch. A 25,1721(1968).

 









 








CH3OCl SCl2 NSCl ClSF

 








 








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Molecules/Chlorine




 








 













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Last modified 2 May 2008