Molecular dynamics simulation of fluorination effect for solvation of trifluoromethylbenzoic acid isomers in supercritical carbon dioxide

Molecular Simulation

Volumn 31, Issue 10, 2005, Pages 725-730

  Higashi, H ^a   Iwai, Y ^b   Miyazaki, K ^b   Arai, Y ^b  

^a KANAZAWA UNIVERSITY   (Japan)

^b KYUSHU UNIVERSITY   (Japan)

Author keywords

Fluorination effect; Interaction; Molecular simulation; Supercritical carbon dioxide; Trifluorobenzoic acid

Indexed keywords

CARBON DIOXIDE; CARBOXYLIC ACIDS; COMPUTER SIMULATION; CORRELATION METHODS; EQUATIONS OF STATE; FLUORINE; FUNCTIONS; ISOMERS; PARAMETER ESTIMATION; SOLVENTS;

FLUORINATION EFFECT; INTERACTION; MOLECULAR SIMULATION; SUPERCRITICAL CARBON DIOXIDE; TRIFLUOROBENZOIC ACID;

MOLECULAR DYNAMICS;

EID: 24644518478     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020500183299     Document Type: Article

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