Elroby, Shabaan A. K. Lee, Kyu Hwan Cho, Seung Joo 2024-01-20T23:33:37Z 2024-01-20T23:33:37Z 2021-08-31 2008-03-15 0020-7608 https://pubs.kist.re.kr/handle/201004/133652 Cyanospherands (CN-spherands) are highly preorganized hosts which bind cations. Density functional theory calculations were used to investigate the complexation between cyanospherands and alkali metal ions (Li+, Na+, and K+). CN8-spherand undergoes significant shape change upon complexation, i.e., the oval free host becomes spherical when complexed with cations. All cationic guests prefer external binding to encapsulation in spite of spherically well organized charged moieties and the spacious cavity of hosts. The ion-dipolar moiety interaction has been found to be a decisive factor for the preference for external binding. This demonstrates the importance of ion-dipolar moiety orientations as well as the host-guest size complementarity, to design novel ionophores. (c) 2007 Wiley Periodicals, Inc. English WILEY CROWN-ETHERS MACROCYCLE INTERACTION KINETIC DATA METAL-IONS COMPLEXES BINDING CATIONS RECOGNITION IONOPHORES POLYETHERS Significance of charge-dipolar moiety interaction: Computational study of cyanospherands Article 10.1002/qua.21539 1 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.108, no.4, pp.779 - 787 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 108 4 779 787 scie scopus 000252612900014 2-s2.0-38449123394 Chemistry, Physical Mathematics, Interdisciplinary Applications Quantum Science & Technology Physics, Atomic, Molecular & Chemical Chemistry Mathematics Physics Article CROWN-ETHERS MACROCYCLE INTERACTION KINETIC DATA METAL-IONS COMPLEXES BINDING CATIONS RECOGNITION IONOPHORES POLYETHERS cyanospherands dipolar moiety orientations preorganization density functional theory (DFT)