title: An ONIOM investigation on anion recognition of alkali-metal complexes with diurea calix[4]arene receptor.
abstract: The ONIOM(B3LYP/6-31G(d):AM1) optimized structures of complexes of diurea calix[4]arene receptor (L) with alkali metals Li(+), Na(+) and K(+) and their complexes with halide ions F(-), Cl(-), Br(-), oxygen-containing anions HCO(3)(-), HSO(4)(-) and CH(3)COO(-) ions were obtained. Binding energies and thermodynamic properties of complex receptors LiL(+), NaL(+) and KL(+) with these anions were determined. The binding stabilities according to binding energies of LiL(+), NaL(+) and KL(+) associated with anions computed either at the ZPVE-corrected ONIOM(B3LYP/6-31G(d):AM1) or BSSE-corrected B3LYP/6-31 + G(d,p)//ONIOM(B3LYP/6-31G(d):AM1) are in the same order: F(-) >> CH(3)COO(-) ≈ HCO(3)(-) > Br(-) ≈ HSO(4)(-) ≈ Cl(-). All the receptors LiL(+), NaL(+) and KL(+) were found to be selective toward fluoride ion.
authors.affiliation: Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, Thailand.
authors.forename: Pornpan
authors.initials: P
authors.lastname: Chanapiwat
authors.forename: Vithaya
authors.initials: V
authors.lastname: Ruangpornvisuti
mesh_terms: D000465:Algorithms; D000838:Anions / Q000737:chemistry*; D047250:Calixarenes / Q000737:chemistry*; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D006860:Hydrogen Bonding; D008672:Metals, Alkali / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics; D014508:Urea / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D000838:Anions; D056831:Coordination Complexes; D008672:Metals, Alkali; D047250:Calixarenes; D014508:Urea
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