title: Cation recognition of thiacalix[2]thianthrene and p-tert-butylthiacalix[2]thianthrene and their conformers and complexes with Zn(II), Cd(II) and Hg(II): a theoretical investigation.
abstract: The structures of thiacalix[2]thianthrene, p-tert-butylthiacalix[2]thianthrene and their complexes with Zn(2+), Cd(2+) and Hg(2+) were obtained using B3LYP/LanL2DZ and HF/LanL2DZ calculations. The structures of the most stable conformers of thiacalix[2]thianthrene and p-tert-butylthiacalix[2]thianthrene optimized at either the B3LYP/LanL2DZ or HF/LanL2DZ level are in good agreement with their corresponding X-ray crystallographic structures. The binding energies of cations, Zn(2+), Cd(2+) and Hg(2+) to thiacalix[2]thianthrene and to p-tert-butylthiacalix[2]thianthrene conformers, and the thermodynamic properties of their associations were obtained. The relative selectivities of both thiacalix[2]thianthrene and thiacalix[2]thianthrene conformer are in same order: Zn(2+) >> Hg(2+) > Cd(2+).
authors: Department of Chemistry, Faculty of Science and Center for Petroleum, Petrochemicals and Advanced Materials, Chulalongkorn University, Bangkok, Thailand.
authors: Saowapak
authors: S
authors: Kaenkaew
authors: Ornchuree
authors: O
authors: Sae-Khow
authors: Vithaya
authors: V
authors: Ruangpornvisuti
mesh_terms: D002104:Cadmium / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D006571:Heterocyclic Compounds / Q000737:chemistry*; D008628:Mercury / Q000737:chemistry; D019216:Metals, Heavy / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure; D013440:Sulfides / Q000737:chemistry; D013816:Thermodynamics; D015032:Zinc / Q000737:chemistry
chemical_list: D002412:Cations; D006571:Heterocyclic Compounds; D019216:Metals, Heavy; D013440:Sulfides; D002104:Cadmium; C009449:thianthrene; D008628:Mercury; D015032:Zinc