A comparative study of density functional calculations with experimental molecular mechanics and analysis of complexation between the sodium ion and lariat crown ethers

Journal of Molecular Structure

Volumn 888, Issue 1-3, 2008, Pages 33-47

  Su, Chia Ching ^a  

^a Naval Academy   (Taiwan)

Author keywords

6 31G*; B3LYP; Binding energies; Binding enthalpies; DFT; Lariat crown ether; SDD

Indexed keywords

6-31G*; B3LYP; B3LYP/6-31G; BINDING ENERGIES; BINDING ENTHALPIES; COMPARATIVE STUDIES; COMPLEX COMPOUNDS; DENSITY FUNCTION THEORY; DENSITY FUNCTIONS; DENSITY-FUNCTIONAL CALCULATIONS; DFT; ELECTRON-RICH; EXPERIMENTAL DATA; EXPERIMENTAL STUDIES; GEOMETRIC STRUCTURES; LARIAT CROWN ETHER; MOLECULAR BEHAVIOR; QUANTUM-MECHANICAL; SDD; SODIUM IONS; THEORETICAL CALCULATIONS;

ARSENIC COMPOUNDS; CHLORINE COMPOUNDS; CROWN ETHERS; DENSITY FUNCTIONAL THEORY; ETHERS; IONS; LIGANDS; MECHANICS; METAL IONS; MOLECULAR MECHANICS; ORGANIC COMPOUNDS; PHOTORESISTS; QUANTUM CHEMISTRY; SPEED; STRUCTURAL OPTIMIZATION; THERMODYNAMIC PROPERTIES;

PROBABILITY DENSITY FUNCTION;

EID: 52049089258     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.11.030     Document Type: Article

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