Theoretical Study on S-Methyl-thiabenzene and Their Analogous via DFT Method
Corresponding Author(s) : M.Z. Kassaee
Asian Journal of Chemistry,
Vol. 18 No. 3 (2006): Vol 18 Issue 3
Abstract
Molecular structures of S-methyl-thiabenzene and their analogue, 1Me(H)-3Me(H) are studied using ab initio calculations with DFT method and 6-311++G** basis set. These compounds have 6π-electrons with homoaromatic and ylide character. In contrast to planar conformer, the pyramidal conformer of 1Me(H)-4Me(H) is stable. The nature of structural bonds is investigated.
Keywords
ab initio
Ylide character
S-methyl-thiabenzene
Homoaromatic character
DFT
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Kassaee, M.; Vessally, E.; Arshadi, S.; Bekhradnia, A.; Esfandiari, M. Theoretical Study on S-Methyl-Thiabenzene and Their Analogous via DFT Method. ajc 2010, 18, 1791-1795.
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