title: Origin of the high affinity and selectivity of novel receptors for NH4+ over K+: charged hydrogen bonds vs cation-pi interaction.
abstract: [structure: see text]Given the recent report of a novel pyrazole receptor exhibiting a high selectivity for NH4+ over K+, it would be interesting to investigate the origin of this selectivity and affinity so that better receptors could be designed. On the basis of extensive theoretical studies, we conclude that the origin arises from a subtle interplay of charged H-bonds and cation-pi interactions. The approach employed herein would be very useful in the rational design of novel functional molecular systems.
authors.affiliation: National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Namgu, Korea.
authors.forename: K S
authors.initials: KS
authors.lastname: Oh
authors.forename: C W
authors.initials: CW
authors.lastname: Lee
authors.forename: H S
authors.initials: HS
authors.lastname: Choi
authors.forename: S J
authors.initials: SJ
authors.lastname: Lee
authors.forename: K S
authors.initials: KS
authors.lastname: Kim
mesh_terms: D002412:Cations; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006860:Hydrogen Bonding; D011188:Potassium / Q000737:chemistry*; D011720:Pyrazoles / Q000737:chemistry; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D012997:Solvents; D013816:Thermodynamics
chemical_list: D002412:Cations; D011720:Pyrazoles; D000644:Quaternary Ammonium Compounds; D012997:Solvents; D011188:Potassium