A computational study of the olefin epoxidation mechanism catalyzed by cyclopentadienyloxidomolybdenum(VI) complexes

Chemistry - A European Journal

Volumn 16, Issue 7, 2010, Pages 2147-2158

  Comas Vives, Aleix ^a   Lledós, Agustí ^a   Poli, Rinaldo ^b,c  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITÉ PAUL SABATIER   (France)

^c INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

Density functional calculations; Epoxidation; Homogeneous catalysis; Molybdenum; Oxido ligands

Indexed keywords

ATOM TRANSFER; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL CALCULATIONS; ELECTRON DENSITIES; ETHYLENE MOLECULES; GASPHASE; HOMOGENEOUS CATALYSIS; LOW ENERGIES; METAL ATOMS; NUCLEOPHILIC ATTACK; OLEFIN EPOXIDATION; PENTAMETHYLCYCLOPENTADIENYL; POLARIZABLE CONTINUUM MODEL; STERIC CROWDING; TERT-BUTYLHYDROPEROXIDE; WATER MOLECULE;

ATOMS; CATALYSIS; COMPLEXATION; CONTINUUM MECHANICS; ETHYLENE; MOLECULES; MOLYBDENUM; REACTION KINETICS;

LIGANDS;

EID: 76449096595     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200902873     Document Type: Article

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