Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models

Journal of Physical Chemistry A

Volumn 113, Issue 34, 2009, Pages 9559-9567

  Bryantsev, Vyacheslav S ^a   Diallo, Mamadou S ^a   Goddard Iii, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; AQUEOUS PHASE; AQUEOUS REACTIONS; AQUEOUS SOLUTIONS; CLUSTER SIZES; COMPUTATIONAL STUDIES; CONTINUUM SOLVENTS; COORDINATE GEOMETRY; COORDINATION NUMBER; COORDINATION SHELLS; COPPER COMPLEXATION; CU COMPLEXES; ENERGETIC DIFFERENCES; EQUATORIAL LIGANDS; EXPLICIT TREATMENTS; HYDRATION SHELL; METAL COORDINATION NUMBERS; SMALL CLUSTERS; SQUARE-PYRAMIDAL GEOMETRY;

HYDRATES; HYDRATION; HYDROLYSIS; LIGANDS; SHELLS (STRUCTURES); SOLUTIONS; THERMODYNAMIC PROPERTIES;

DENSITY FUNCTIONAL THEORY;

COPPER; ORGANOMETALLIC COMPOUND; WATER;

ARTICLE; CHEMISTRY; HYDROLYSIS; QUANTUM THEORY; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

COPPER; HYDROLYSIS; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 68949219495     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904816d     Document Type: Article

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