DFT Calculations of EPR Parameters for Copper(II)-Exchanged Zeolites Using Cluster Models

Journal of Physical Chemistry A

Volumn 114, Issue 1, 2010, Pages 589-594

  Ames, William M ^a   Larsen, Sarah C ^a  

^a The University of Iowa   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER MODELS; COORDINATION ENVIRONMENT; COPPER COMPLEXES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; EPR PARAMETERS; HYDRATED COPPER; MODEL COMPLEXES; OXYGEN ATOM; SI/AL RATIO; ZEOLITE STRUCTURE;

ALUMINOSILICATES; COORDINATION REACTIONS; COPPER; DENSITY FUNCTIONAL THEORY; ELECTRON RESONANCE; ELECTRON SPIN RESONANCE SPECTROSCOPY; HYDRATES; HYDRATION; OXYGEN; PARAMAGNETIC RESONANCE; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILICATE MINERALS; SULFUR COMPOUNDS; ZEOLITES;

COPPER COMPOUNDS;

COPPER; ORGANOMETALLIC COMPOUND; ZEOLITE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE;

COMPUTER SIMULATION; COPPER; ELECTRON SPIN RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; ORGANOMETALLIC COMPOUNDS; ZEOLITES;

EID: 75249102671     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907878h     Document Type: Article

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