The nature of [PdCl 2(C 2H 4)(H 2O)] as an active species in the Wacker process: New insights from Ab initio molecular dynamics simulations

Chemistry - A European Journal

Volumn 18, Issue 18, 2012, Pages 5612-5619

  Kovács, Gábor ^a   Stirling, András ^b   Lledós, Agustí ^a   Ujaque, Gregori ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

ab initio calculations; ligand effects; molecular dynamics; Wacker process; water chemistry

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; ACTIVE SPECIES; AQUEOUS SOLVENTS; BACKWARD REACTIONS; CATALYTICALLY ACTIVE SPECIES; CHEMICAL NATURE; CIS AND TRANS ISOMERS; DYNAMIC REPRESENTATION; FIRST-PRINCIPLES; LIGAND EFFECT; MECHANISTIC INTERPRETATIONS; METADYNAMICS; REACTION MECHANISM; WACKER PROCESS; WATER CHEMISTRY;

CALCULATIONS; CHEMICAL ANALYSIS; ETHYLENE; LIGANDS; MOLECULAR DYNAMICS; REACTION INTERMEDIATES;

REACTION KINETICS;

LIGAND; PALLADIUM; PALLADIUM CHLORIDE; WATER;

ARTICLE; CATALYSIS; CHEMISTRY; ISOMERISM; MOLECULAR DYNAMICS; THERMODYNAMICS;

CATALYSIS; ISOMERISM; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PALLADIUM; THERMODYNAMICS; WATER;

EID: 84859884578     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201102138     Document Type: Article

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