A computational study of unique properties of pillar[n]quinones: Self-assembly to tubular structures and potential applications as electron acceptors and anion recognizers

Journal of Computational Chemistry

Volumn 32, Issue 12, 2011, Pages 2716-2726

  Lao, Ka Un ^a   Yu, Chin Hui ^a  

^a NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

anion ; density functional theory; interactions; para bridged macrocyclic molecule; selfassembly; tubular structures

Indexed keywords

CHLORIDE AND BROMIDE ANIONS; COMPUTATIONAL STUDIES; DENSITY FUNCTIONALS; DIMERIC STRUCTURE; EFFECTIVE RADIUS; ELECTRON ACCEPTOR; ELECTRON DISTRIBUTIONS; ELECTRON EXCITATIONS; ELECTROSTATIC POTENTIAL MAPS; HIGHEST OCCUPIED MOLECULAR ORBITAL; INTRA-MOLECULAR CHARGE TRANSFER; LONGITUDINAL EXTENSION; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NONCOVALENT; PARA-BRIDGED MACROCYCLIC MOLECULE; POSITIVE CHARGES; POTENTIAL APPLICATIONS; SPATIAL MATCHING; SPECIFIC INTERACTION; STABILIZATION ENERGY; SUPRAMOLECULAR SELF-ASSEMBLIES; SURROUNDING ENVIRONMENT; TUBULAR STRUCTURES; TUNABILITIES;

BINDING ENERGY; BROMINE COMPOUNDS; CHARGE TRANSFER; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; HYDROGEN BONDS; ION EXCHANGE; LONGITUDINAL CONTROL; MOLECULAR BIOLOGY; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR RECOGNITION; NEGATIVE IONS; SELF ASSEMBLY; TUBULAR STEEL STRUCTURES;

ELECTRONS;

EID: 79959687623     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21853     Document Type: Article

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