A computational study of solution equilibria of platinum-based ethylene hydroamination catalytic species including solvation and counterion effects: Proper treatment of the free energy of solvation

Journal of Molecular Catalysis A: Chemical

Volumn 324, Issue 1-2, 2010, Pages 89-96

  Dub, Pavel A ^a,b   Poli, Rinaldo ^a,c  

^a LCC LABORATOIRE DE CHIMIE DE COORDINATION   (France)

^b A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

^c INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

Aniline complexes; Catalytic hydroamination; Counterion effect; DFT calculations; Platinum; Solvent models

Indexed keywords

COUNTER-ION EFFECTS; DFT CALCULATION; DFT CALCULATIONS; HYDROAMINATIONS; SOLVENT MODEL; SOLVENT MODELS;

ANILINE; DICHLOROMETHANE; DYES; ETHYLENE; FREE ENERGY; GASES; NEGATIVE IONS; PLATINUM; POSITIVE IONS; SOLVATION; SOLVENTS;

PLATINUM COMPOUNDS;

EID: 77954176164     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2010.03.003     Document Type: Article

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