C2H4S



 









Sulfur


Nuclear Quadrupole Coupling Constants

in Ethylene Sulfide (Thiirane)


 







 
 
In Table 1, 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 of the model for calculation of the nqcc's.

 







 
 
   







Table 1.  33S nqcc's in C2H4S (MHz).  Calculation was made on the rs structure of Okiye et al. [2].
 
  Calc [a] B3LYP/6-311G(3df,3p)
  Calc [b] B3LYP/TZV+(3df,3p)
 


Calc. [a]

Calc. [b]
 Expt. [1]
   






Xaa - 33.32 - 33.27 - 32.9425(78)
Xbb - 16.08 - 16.15 - 16.402(14)
Xcc 49.39 49.42 49.345(14)
 
RMS 0.29 (0.9 %) 0.24 (0.7 %)
RSD 0.39 (1.7 %) 0.35 (1.5 %)
 

 
 
Table 2.  Molecular structure parameters, rs [2] and ro [3]. (Å and degrees).
 
 rs [2]   ro [3]
CC 1.484 1.48396(5)
CH 1.083 1.08523(8)
CS 1.815 1.81740(4)
HCH 115.83 114.55(2)
CSC   48.27   48.192
 
   

[1] B.Kirchner, H.Huber, G.Steinebrunner, H.Dreizler, J.-U.Grabow, and I.Merke, Z.Naturforsch. 52a,297(1995).

[2] K.Okiye, C.Hirose, D.G.Lister, and J.Sheridan, Chem.Phys.Lett. 24,111(1974).
[3] T.Hirao, T.Okabayashi, and M.Tanimoto, J.Mol.Spectrosc. 208,148(2001);  ro structure and Xaa = -32.937(24),  Xbb = -16.396(12), and Xcc = 49.340(12) MHz.

 







R.L.Shoemaker and W.H.Flygare, J.Am.Chem.Soc. 90,6263(1968).  Xaa = -32.83(5),  Xbb = -16.40(10), and Xcc = 49.23(15) MHz.
 

 








C2H4O Methylthiirane 2,2-Dimethylthiirane
C2H4NH t-2,3-Dimethylthiirane
 

 








Table of Contents




Molecules/Sulfur
 

 













C2H4S.html






Last Modified 24 Jan 2006