Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring

Journal of Chemical Physics

Volumn 130, Issue 19, 2009, Pages

  Torrisi, Antonio ^a   Mellot Draznieks, Caroline ^a   Bell, Robert G ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC INTERACTIONS; AROMATIC MOLECULES; AROMATIC RINGS; AROMATIC SYSTEM; CO2 ADSORPTION; DIBROMOBENZENE; ELECTRON-WITHDRAWING EFFECTS; FIRST-PRINCIPLES STUDY; FUNCTIONALIZED; INDUCTIVE EFFECTS; INTERMOLECULAR BINDING; INTERMOLECULAR INTERACTIONS; LINKER MOLECULES; LOW PRESSURES; METAL ORGANIC FRAMEWORK; METAL ORGANIC FRAMEWORK MATERIALS; METHYL GROUP; QUADRUPOLE; QUADRUPOLE INTERACTIONS; SUBSTITUTED BENZENES;

ADSORPTION; AROMATIC COMPOUNDS; BENZENE; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; HALOGEN ELEMENTS; HYDROCARBONS; HYDROGEN; ORGANIC POLYMERS;

MOLECULES;

BENZENE; CARBON DIOXIDE; HALOGEN; LIGAND; METAL; METHANE;

ADSORPTION; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; QUANTUM THEORY;

ADSORPTION; BENZENE; CARBON DIOXIDE; HALOGENS; LIGANDS; METALS; METHANE; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY;

EID: 65949092201     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3120909     Document Type: Article

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