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
Kassaee, M., Vessally, E., Arshadi, S., Bekhradnia, A., & Esfandiari, M. (2010). Theoretical Study on S-Methyl-thiabenzene and Their Analogous via DFT Method. Asian Journal of Chemistry, 18(3), 1791–1795. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/20878
Download Citation
Endnote/Zotero/Mendeley (RIS)BibTeX