t-HSSSH


 

Sulfur


Nuclear Quadrupole Coupling Constants

in trans-Hydrogen Trisulfide

 
 
 
Calculation of the 33S nqcc's in trans-hydrogen trisulfide was made on the repsilon,I structure of Liedtke et al. [1].  The calculated nqcc's are shown in Tables 1 and 2.  Structure parameters are given in Table 3.
 
In Tables 1 and 2, 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.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
RSD are the residual standard deviations of calibration of the B3LYP/6-311G(3df,3p) and B3LYP/TZV+(3df,3p) models for calculation of the nqcc's.
 
 
   







Table 1.  33S nqcc's in t-H32S33S32SH (MHz).  Calculation was made on the repsilon,I structure of Liedtke et al. [1].
   






Calc. [a] B3LYP/6-311G(3df,3p) Model.
Calc. [b] B3LYP/TZV+(3df,3p) Model.
 


Calc. [a]
Calc. [b]
Expt.
   






Xaa - 40.66 - 40.62
Xbb - 14.21 - 14.36
Xcc 54.87 54.98
|Xac|   1.39   1.40
 
RSD 0.39 (1.7 %) 0.35 (1.5 %)
 
Xxx - 14.21 - 14.36
Xyy - 40.68 - 40.64
Xzz 54.89 55.00
ETA 0.482 0.478
Øx,b* 0 0
Øz,n** 0.69 0.68
 
 
* The b and x axes coincide with the C2 symmetry axis, which in turn coincides with the bisector of the SSS angle.   ** Angle between the z-axis and the normal (n) to the SSS plane.
 
 
   







Table 2.  33S nqcc's in t-H33S32S32SH (MHz).  Calculation was made on the repsilon,I structure of Liedtke et al. [1].
   






Calc. [a] B3LYP/6-311G(3df,3p) Model.
Calc. [b] B3LYP/TZV+(3df,3p) Model.
 


Calc. [a]
Calc. [b]
Expt.
   






Xaa - 6.95 - 7.02
Xbb 18.99 18.92
Xcc - 12.04 - 11.90
Xab* 34.82 34.96
Xac*   8.42   8.36
Xbc* - 8.33 - 8.28
 
RSD 0.39 (1.7 %) 0.35 (1.5 %)
 
Xxx - 6.58 - 6.56
Xyy - 36.68 - 36.76
Xzz 43.26 43.31
ETA 0.696 0.697
Øz,n**   2.00   1.96
Øx,bi** 14.96 15.29
 
 
* Algebraic signs of the off-diagonal nqcc's correspond to the atomic coordinate given in Table 4.
** The z-principal axis makes an angle of Øz,n with the normal (n) to the H33SS plane.  The x-axis makes an angle of Øx,bi with the (internal) bisector (bi) of the H33SS angle, and tilts toward H.
 
 
Table 3.  Hydrogen Trisulfide.  Molecular structure parameters, repsilon,I [1] (Å and degrees).
 

HS 1.3435 (assumed)
SS 2.0539(4)
HSS 97.2(7)
SSS 107.02(2)
HSSS 87.7(4)
 
 
Table 4.  t-H33S32S32SH.  Atomic coordinates.
 
a (Å) b (Å) c (Å)
   H 1.6357 - 0.3848 0.0426
33S - 0.0202 0.8295 0.0000
32S - 1.6657 - 0.3989 - 0.0439
32S 1.7747 - 0.5266 - 1.2862
   H - 1.8035 - 0.5434 1.2847
 
 
cis-Hydrogen Trisulfide
1,2-Dithiin Dimethyl Disulfide Disulfane
 
 
[1] M.Liedtke, K.M.T.Yamada, G.Winnewisser, and J.Hahn, J.Mol.Struct. 413-414,265(1997)

 








 








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Last Modified 12 May 2006