Density functional theory study on aqueous aluminum-fluoride complexes: Exploration of the intrinsic relationship between water-exchange rate constants and structural parameters for monomer aluminum complexes

Environmental Science and Technology

Volumn 45, Issue 1, 2011, Pages 288-293

  Jin, Xiaoyan ^a   Qian, Zhaosheng ^a,b   Lu, Bangmei ^a   Yang, Wenjing ^a   Bi, Shuping ^a  

^a NANJING UNIVERSITY   (China)

^b ZHEJIANG NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION FREE ENERGY; ALUMINUM COMPLEXES; ALUMINUM FLUORIDE; DENSITY FUNCTIONAL THEORY CALCULATIONS; ENVIRONMENTAL SIGNIFICANCE; EXCHANGE REACTION; EXPERIMENTAL VALUES; IN-LINE; MICROSCOPIC PROPERTIES; NMR CHEMICAL SHIFTS; ORGANIC SYSTEMS; RADIUS RATIO; STRUCTURAL PARAMETER; TRANS EFFECT; TRANSMISSION COEFFICIENTS;

ACTIVATION ENERGY; BOND LENGTH; CHEMICAL REACTIONS; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; FLUORINE; LIGANDS; METAL IONS; MONOMERS; RATE CONSTANTS; SPHERES;

ALUMINUM;

ALUMINUM; ALUMINUM FLUORIDE; ALUMINUM HYDROXIDE; FLUORIDE; HYDROXIDE; MONOMER; OXYGEN; WATER;

ALUMINUM; AQUEOUS SOLUTION; FLUORIDE; HYDROXIDE; LIGAND; METAL; NUCLEAR MAGNETIC RESONANCE; THEORETICAL STUDY;

AQUATIC ENVIRONMENT; AQUEOUS SOLUTION; ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; COMPLEX FORMATION; CORRELATION COEFFICIENT; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY CONVERSION; MICROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; TRANS ISOMER; WATER EXCHANGE REACTION; WATER TRANSPORT;

ALUMINUM COMPOUNDS; FLUORIDES; ION EXCHANGE; MACROMOLECULAR SUBSTANCES; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MOLECULAR STRUCTURE; SPECIFIC GRAVITY; WATER; WATER POLLUTANTS, CHEMICAL;

EID: 78650695507     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es102872h     Document Type: Article

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