Theoretical evaluation of the substrate-assisted catalysis mechanism for the hydrolysis of phosphate monoester dianions

Chemistry - A European Journal

Volumn 13, Issue 13, 2007, Pages 3617-3629

  Iché Tarrat, Nathalie ^a   Ruiz Lopez, Manuel ^b   Barthelat, Jean Claude ^c   Vigroux, Alain ^a  

^a CNRS   (France)

^b NANCY UNIVERSITÉ   (France)

^c European Theoretical Spectroscopy Facility   (France)

Author keywords

Density functional calculations; Hydrolyses; Phosphate esters; Reaction mechanisms; Substrate assisted catalysis

Indexed keywords

DINITROPHENYL PHOSPHATE; HYDROLYSES; PHOSPHATE ESTERS; SUBSTRATE ASSISTED CATALYSIS;

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; HYDROLYSIS; NUCLEOPHILES; QUANTUM CHEMISTRY; REACTION KINETICS;

ESTERS;

2,4 DINITROPHENOL; 2,4 DINITROPHENYLPHOSPHATE; 2,4-DINITROPHENYLPHOSPHATE; ANION; DRUG DERIVATIVE; METHYLPHOSPHATE; ORGANOPHOSPHATE; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENZYME SPECIFICITY; HYDROLYSIS; PHASE TRANSITION; SOLUTION AND SOLUBILITY;

2,4-DINITROPHENOL; ANIONS; CATALYSIS; COMPUTER SIMULATION; HYDROLYSIS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PHASE TRANSITION; PHOSPHORIC ACID ESTERS; SOLUTIONS; SUBSTRATE SPECIFICITY;

EID: 34250338776     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200601458     Document Type: Article

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