DFT modeling on the suitable crown ether architecture for complexation with Cs+ and Sr2+ metal ions

Journal of Molecular Modeling

Volumn 17, Issue 5, 2011, Pages 1091-1108

  Boda, Anil ^a   Ali, Sk Musharaf ^a   Shenoi, Madhav R K ^a   Rao, Hanmanth ^a   Ghosh, Sandip K ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

DFT; IR spectra; Macrocyclic crown ethers; Micro solvation

Indexed keywords

CESIUM; CROWN ETHER; MACROCYCLIC COMPOUND; STRONTIUM;

ARTICLE; BINDING AFFINITY; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENTHALPY; GAS; INFRARED SPECTROSCOPY; ION EXCHANGE; MOLECULAR INTERACTION; PARTICLE SIZE; PRIORITY JOURNAL; SOLVATION;

BIOCATALYSIS; BIOSENSING TECHNIQUES; CESIUM; COORDINATION COMPLEXES; CROWN ETHERS; GASES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SOLUTIONS; STRONTIUM; THERMODYNAMICS; WATER;

EID: 79958123418     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0812-7     Document Type: Article

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