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Theoretical studies on thiabenzene and its fused derivatives: DFT and ab initio computations

✍ Scribed by M. Z. Kassaee; H. Pirelahi; E. Vessally

Publisher: John Wiley and Sons
Year: 2006
Tongue: English
Weight: 172 KB
Volume: 17
Category: Article
ISSN: 1042-7163
DOI: 10.1002/hc.20214

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✦ Synopsis

The molecular structures of thiaben- zene (1), 1-thianaphthalene (2), 2-thianaphthalene (3), and 9-thiaanthracene (4) are studied using HF and DFT methods with 6-31+G* basis set. The nonplanar boat conformers of 1-4, with 6-electrons in their heterocyclic ring, appear more stable than the corresponding planar conformers with 8-electrons in the ring. This study focuses on the stability, the ylide character, the inversion barrier energy of sulfur atoms, and the conformational flexibility of the ring in 1-4.

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