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Bulletin of the Chemical Society of Ethiopia

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DFT calculations on 1,4-dithiine and S-oxygenated derivatives

E. Vessally

Abstract


The molecular structures of 1,4-dithiine and S-oxygenated derivatives are studied using B3LYP/6-311++G** level of theory. These compounds have 8π-electrons in the ring. This led to stabilization of non-planar conformation. DFT calculations show that 1,4-dithiine, C4H4SS, 1,4-dithiine-1-oxide, C4H4SOS, 1,4-dithiine-1,4-dioxide, C4H4SOSO and 1,4-dithiine-1,1,4-trioxide, C4H4SO2SO; have boat conformation. 1,4-dithiine-1,1-dioxide, C4H4SO2S, have a shadow boat conformation. 1,4-dithiine-1,1,4,4-tetraoxide, C4H4SO2SO2, have a planar conformation.

 

KEY WORDS:  DFT calculation, 1,4-Dithiine, S-Oxygenated, Molecular structure

 

 

Bull. Chem. Soc. Ethiop. 2008, 22(3), 465-468.




http://dx.doi.org/10.4314/bcse.v22i3.61259
AJOL African Journals Online