C4H4S2


 

Sulfur


Nuclear Quadrupole Coupling Constants


in 1,2-Dithiin


 







 
 
Calculation was made of the 33S nqcc tensor in 1,2-dithiin on the heavy atom rs structure of Gillies et al. [1].  Results are shown in Table 1.  Structure parameters are given in Table 2, atomic coordinates 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.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
 
 
   







Table 1.  33S nqcc's in 33S32S-1,2-Dithiin (MHz).  Calculation was made on the rs structure with CH parameters given by MP2/6-31G(d,p) partial optimization.
   






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


Calc. [a]
Calc. [b]
Expt.
   






Xaa   2.72   2.80
Xbb - 33.28 - 33.37
Xcc 30.55 30.56
Xab* - 14.97 - 14.95
Xac* 21.20 21.28
Xbc* - 13.41 - 13.58
 
RSD 0.39 (1.7 %) 0.35 (1.5 %)
 
Xxx - 7.32 - 7.38
Xyy - 39.20 - 39.29
Xzz 46.53 46.68
ETA 0.685 0.684
Øz,n**   1.4   1.4
Øx,bi** 15.4 15.7
 
 
* Algebraic signs of the off-diagonal nqcc's correspond to the atomic coordinate given in Table 3.  The product XabXacXbc, which is independent of coordinate system, is positive.
** The z-principal axis makes an angle of Øz,n with the normal (n) to the C(2)33S(1)S(6) plane, the x-axis makes an angle of Øx,bi with the bisector (bi) of the C(2)33S(1)S(6) angle.
 
 
Table 2.  1,2-Dithiin.  Heavy atom structure parameters, rs [1] (Å and degrees).  Complete structure is given here in Z-matrix format.  CH parameters were calculated here by MP2/6-31G(d,p) partial optimization (rs parameters held fixed), with CH bond lengths corrected by 1.001*ropt [2].
 

SS 2.051(3)
SC 1.759(4)
C=C 1.353(3)
C-C 1.451(4)
SSC   98.7(2)
SCC 121.4(2)
CCC 124.2(2)
 
 
Table 3.  33S32S-Dithiin.  Atomic coordinates, rs [1] / MP2/6-31G(d,p).
 
a (Å) b (Å) c (Å)
33S(1) - 1.0238 0.8806 0.3292
C(2) 0.4809 1.5134 - 0.3256
C(3) 1.6264 0.7951 - 0.2828
C(4) 1.7346 - 0.5349 0.2849
C(5) 0.7219 - 1.4309 0.3227
32S(6) - 0.8630 - 1.0526 - 0.3393
H(7) 2.5283 1.2526 - 0.6746
H(8) 0.4495 2.5233 - 0.7159
H(9) 2.6974 - 0.8388 0.6811
H(10) 0.8544 - 2.4326 0.7133
 
 
[1] J.Z.Gillies, C.W.Gillies, E.A.Cotter, E.Block, and R.DeOrazio, J.Mol.Spectrosc. 180,139(1996).
[2] J.Demaison and G.Wlodarczak, Struct.Chem. 5,57(1994).
Related ...
B.Kirchner, H.Huber, G.Steinebrunner, H.Dreizler, J.-U.Grabow, and I.Merke, Z.Naturforsch. 52a,297(1997).

 







 
Thiirane 2,2-Dimethylthiirane t-2,3-Dimethylthiirane
Dimethyl Disulfide
Thiazole Thiophene
Methylthiirane
 

 








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Last Modified 17 April 2006