Comparative density functional theory study of the binding of ligands to Cu+ and Cu2+: Influence of the coordination and oxidation state

Journal of Physical Chemistry A

Volumn 109, Issue 2, 2005, Pages 400-408

  Ducéré, Jean Marie ^a   Goursot, Annick ^a   Berthomieu, Dorothée ^a  

^a LABORATOIRE DE MATÉRIAUX CATALYTIQUES ET CATALYSE EN CHIMIE ORGANIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION ENERGY (BDE); DENSITY FUNCTIONAL THEORY (DFT); LIGANDS; MONOLIGATED COMPLEXES;

BINDING ENERGY; BOND STRENGTH (CHEMICAL); CATALYSTS; CHARGE TRANSFER; CHEMICAL BONDS; ENTHALPY; GIBBS FREE ENERGY; GROUND STATE; IONIZATION; ISOMERS; MASS SPECTROMETRY; MATHEMATICAL MODELS; OXIDATION; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS;

COPPER COMPOUNDS;

CATION; COPPER; LIGAND;

ARTICLE; CHEMISTRY; COMPARATIVE STUDY; OXIDATION REDUCTION REACTION;

CATIONS; COPPER; LIGANDS; OXIDATION-REDUCTION;

EID: 13244299269     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047971b     Document Type: Article

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