A density functional study of propylene glycol conversion to propanal and propanone of various acid-catalyzed reaction models: A water-addition effect

Journal of Computational Chemistry

Volumn 26, Issue 15, 2005, Pages 1592-1599

  Rungnim, Chompoonut ^a   Ruangpornvisuti, Vithaya ^a  

^a CHULALONGKORN UNIVERSITY   (Thailand)

Author keywords

Acid catalyzed models; Density functional theory; Propanal; Propanone; Propylene glycol; Rate constant

Indexed keywords

ADDITION REACTIONS; CATALYSIS; CHEMICAL ACTIVATION; FREE ENERGY; GLYCOLS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS; THERMODYNAMICS; WATER;

ACID-CATALYZED MODELS; DENSITY FUNCTIONAL THEORY (DFT); PROPANAL; PROPANONE; PROPYLENE GLYCOLS;

PROPYLENE;

ACETONE; ACID; ALDEHYDE; DRUG DERIVATIVE; PROPIONALDEHYDE; PROPYLENE GLYCOL; WATER;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; SYNTHESIS; THERMODYNAMICS;

ACETONE; ACIDS; ALDEHYDES; CATALYSIS; COMPUTER SIMULATION; MODELS, CHEMICAL; MOLECULAR CONFORMATION; PROPYLENE GLYCOL; THERMODYNAMICS; WATER;

EID: 27844519860     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20295     Document Type: Article

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