Density functional theory calculations on the complexation of p-arsanilic acid with hydrated iron oxide clusters: Structures, reaction energies, and transition states

Journal of Physical Chemistry A

Volumn 118, Issue 30, 2014, Pages 5667-5679

  Adamescu, Adrian ^a   Hamilton, Ian P ^b   Al Abadleh, Hind A ^b  

^a UNIVERSITY OF WATERLOO   (Canada)

^b WILFRID LAURIER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPLEXATION; DENSITY FUNCTIONAL THEORY; DEVELOPING COUNTRIES; HYDRATION; SPHERES; THERMODYNAMICS;

HYDRATED IRON OXIDES; INNER SPHERE COMPLEXES; LIGAND EXCHANGE REACTIONS; MONODENTATE MONONUCLEAR COMPLEX; OUTER-SPHERE COMPLEXES; SURFACE COMPLEXATION; SURFACE INTERACTIONS; TRANSITION STATE GEOMETRY;

IRON COMPOUNDS;

ARSANILIC ACID; ARSENIC ACID; ARSENIC ACID DERIVATIVE; FERRIC ION; FERRIC OXIDE; ION; PHOSPHATE; WATER;

CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; ENTROPY; KINETICS; PH; THERMODYNAMICS; VIBRATION;

ARSANILIC ACID; ARSENATES; COMPUTER SIMULATION; ENTROPY; FERRIC COMPOUNDS; HYDROGEN-ION CONCENTRATION; IONS; KINETICS; MODELS, CHEMICAL; PHOSPHATES; THERMODYNAMICS; VIBRATION; WATER;

EID: 84905387634     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp504710b     Document Type: Article

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