Molecular design of a "molecular syringe" mimic for metal cations using a 1,3-alternate calix[4]arene cavity

Journal of Computational Chemistry

Volumn 31, Issue 11, 2010, Pages 2143-2156

  Zheng, Xiaoyan ^a   Wang, Xueye ^a   Shen, Keqi ^a   Wang, Nuanqing ^a   Peng, Yueming ^a  

^a XIANGTAN UNIVERSITY   (China)

Author keywords

Calix 4 arene N azacrown 5; Density functional theory (dft); Molecular syringe; Natural bond orbital (nbo); Supramolecular chemistry

Indexed keywords

AZACROWNS; B3LYP/6-31G; BENZENE RING; CALIX[4]ARENES; ELECTRON-DONATING; FREQUENCY ANALYSIS; GEOMETRY OPTIMIZATION; HETEROATOMS; INTERMOLECULAR ELECTROSTATIC INTERACTION; LONE PAIR; LONE PAIR ELECTRONS; METAL CATION; MOLECULAR ARCHITECTURE; MOLECULAR DESIGN; NATURAL BOND ORBITAL; NATURAL BOND ORBITAL (NBO); NITROGEN ATOM; OPTIMIZED STRUCTURES; ORBITALS; PROTONATED; RYDBERG; SWITCHABLE;

BENZENE; CHEMICAL BONDS; FUNCTIONAL POLYMERS; MACROMOLECULES; METAL IONS; NITROGEN; OPTIMIZATION; POSITIVE IONS; RAPID THERMAL ANNEALING; SUPRAMOLECULAR CHEMISTRY; SYRINGES;

DENSITY FUNCTIONAL THEORY;

CALIX(4)ARENE; CALIXARENE; CATION; LIGAND; METAL; NITROGEN; OXYGEN; PHENOL DERIVATIVE; PROTON; SILVER;

ARTICLE; BINDING SITE; CHEMISTRY; COMPUTER AIDED DESIGN; MOLECULAR MIMICRY; QUANTUM THEORY; THERMODYNAMICS;

BINDING SITES; CALIXARENES; CATIONS; COMPUTER-AIDED DESIGN; LIGANDS; METALS; MOLECULAR MIMICRY; NITROGEN; OXYGEN; PHENOLS; PROTONS; QUANTUM THEORY; SILVER; THERMODYNAMICS;

EID: 77954292766     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21503     Document Type: Article

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