ClSSCl

























 








Chlorine

Nuclear Quadrupole Coupling Constants


in Disulfur Dichloride


 








 


















Complete chlorine nqcc tensors in ClSSCl were determined by Mizoguchi et al. [1], which authors also determined an ro structure.  Calculation of the nqcc tensor was made here on this structure, and on an ro structure reported by Marsden et al. [2].  Calculated and experimental nqcc's are compared in Tables 1 and 2.  Structure parameters are given in Table 3.




 








In Table 1, 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.  Øz,SCl (degrees) is the angle between the z-principal axis and the SCl bond axis.  ETA = (Xxx - Xyy)/Xzz.

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

 








 








   







Table 1.  35Cl nqcc's in ClSSCl (MHz).  Calculation was made on the structures of Mizoguchi et al. [1] and Marsden et al. [2].
   









Calc. [1]
Calc. [2]
Expt. [1]
   







Xaa
- 8.36
- 8.16
- 8.0484(17)

Xbb - 15.78 - 16.10 - 15.722(3)

Xcc
24.15
24.26
23.770(3)

|Xab|
49.27 *
49.36 *
49.24(8) *

|Xac|
22.41
22.19
23.7(3)

|Xbc|
29.98
30.19
30.27(3)

 







RMS
0.28 (1.8 %)
0.36 (2.3 %)



RSD
0.49 (1.1 %)
0.49 (1.1 %)



 







Xxx
33.98
33.86
35.0(3)

Xyy
41.43
41.71
41.0(1)

Xzz - 75.41 - 75.56 - 76.0(2)

ETA
0.099
0.104
0.079(4)

Øz,SCl
0.86
1.00



 








 








* The algebraic sign of the product XabXacXbc is negative.

 








 








   







Table 2.  Chlorine nqcc's in 35ClSS37Cl (MHz).  Calculation was made on the structures of Mizoguchi et al. [1] and Marsden et al. [2].
   









Calc. [1]
Calc. [2]
Expt. [1]
   







Xaa(35Cl)
- 7.48
- 7.28
- 7.176(5)

Xbb - 16.45 - 16.76 - 16.379(6)

Xcc
23.93
24.04
23.555(6)

|Xab|
49.14 *
49.23 *
48.0(6) *

|Xac|
22.29
22.07
23.8(11)

|Xbc|
30.29
30.51
30.69(16)

 







RMS
0.28 (1.8 %)
0.36 (2.3 %)



RSD
0.49 (1.1 %)
0.49 (1.1 %)



 







Xxx
33.98
33.86
34.5(9)

Xyy
41.43
41.71
40.6(4)

Xzz - 75.41 - 75.56 - 75.1(7)

ETA
0.099
0.104
0.081(13)

Øz,SCl
0.86
1.00



 







Xaa(37Cl)
- 7.46
- 7.30
- 7.196(5)

Xbb - 11.90 - 12.15 - 11.874(7)

Xcc
19.36
19.46
19.070(7)

|Xab|
39.03 *
39.11 *
39.3(5) *

|Xac|
17.63
17.46
15.0(10)

|Xbc|
23.19
23.36
23.68(11)

 







RMS
0.23 (1.8 %)
0.28 (2.2 %)



RSD
0.44 (1.1 %)
0.44 (1.1 %)



 







Xxx
26.78
26.68
24.3(9) **

Xyy
32.65
32.87
34.4(6)

Xzz - 59.43 - 59.55 - 58.7(6)

ETA
0.099
0.104
0.172(18)

Øz,SCl
0.86
1.00



 








 








* The algebraic sign of the product XabXacXbc is negative.

** In reference [1], Xxx = 34.4(6) and Xyy = 24.3(9) MHz.  These are here reversed for consistency with the assignment for 35Cl.

 












Table 3.  Disulfur Dichloride.  Molecular structure parameters, ro [1,2] (Å and degrees).  The ro structure of reference [1] is given here in Z-matrix format.
 


Point Group C2
  ro [1]   ro [2]

 

ClS 1.938(6) 1.950(5)
SS 2.062(3) 2.055(10)
ClSS 107.683(8) 107.69(1)
ClSSCl   85.62(19)   85.2(3)
 



 








 








SCl2 NSCl ClSF CH3SCl

 








 








[1] A.Mizoguchi, S.Ota, H.Kanamon, Y.Sumiyoshi, and Y.Endo, J.Mol.Spectrosc. 250,86(2008).

[2] C.J.Marsden, R.D.Brown, and P.D.Godfrey, J.Chem.Soc. Chem.Commun. 399(1979).

 








 








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Molecules/Chlorine




 








 













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Last Modified 2 May 2008