Corrigendum to ??Molecular and solid state structure of 4,40-bis(tetrahydrothiopyranyl)??
- Authors
- Dabirian Tehrani, Reza
- Format
- Article
- Status
- publishedVersion
- Description
Single crystal X-ray diffraction reveals that 4,40 -bis(tetrahydrothiopyranyl) crystallizes in an equatorial?equatorial geometry with a gauche conformation along the central carbon?carbon bond. B3LYP/6-311G and MP2/6-311G calculations show that the antiperiplanar conformation is higher in energy than the gauche one because of sulfur induced stretching and widening of the cyclohexane-like rings. Calculations at various levels of theory suggest that in the antiperiplanar region the twisting coordinate of 4,40 - is(tetrahydrothiopyranyl) exhibits a very shallow double-well potential. The gauche molecular structure of 4,40-bis(tetrahydrothiopyranyl) thwarts efficient packing of its molecules in the solid state.Cr
Universidad De Las Fuerzas Armadas.
http://theochem.chem.rug.nl/publications/PDF/ft662.pdf
- Publication Year
- 2013
- Language
- eng
- Topic
- HETEROCYCLIC COMPOUNDS
ORGANIC SYNTHESIS
CONFORMATIONAL ANALYSIS
CRYSTAL STRUCTURE
- Repository
- Repositorio SENESCYT
- Rights
- openAccess
- License
- openAccess