Partition coefficients of macrocyclic crown ethers in water-organic biphasic system: DFT/COSMO-RS approach

Fluid Phase Equilibria

Volumn 288, Issue 1-2, 2010, Pages 111-120

  Boda, Anil ^a   Musharaf Ali, Sk ^a   Shenoi, M R K ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

Density functional calculations; Macrocyclic crown compounds; Partition coefficients; QSAR

Indexed keywords

BIPHASIC SYSTEMS; CALCULATED VALUES; CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS; COSMO-RS; CROWN COMPOUNDS; DENSITY-FUNCTIONAL CALCULATIONS; FIRST-PRINCIPLES; MACROCYCLICS; ORGANIC SOLUTES; PARTITION COEFFICIENT; WEAK HYDROGEN BOND;

BINDING SITES; COMPLEXATION; CROWN ETHERS; DENSITY FUNCTIONAL THEORY; ETHERS; HYDROGEN; HYDROGEN BONDS; LIGANDS; OPTICAL DEVICES; ORGANIC COMPOUNDS; RAPID SOLIDIFICATION; REAL TIME SYSTEMS; SOLVENTS;

PARTITIONS (BUILDING);

EID: 71849108283     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2009.10.026     Document Type: Article

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