A computational study on the chemical fixation of carbon dioxide with epoxide catalyzed by LiBr salt

Journal of Physical Chemistry A

Volumn 115, Issue 11, 2011, Pages 2258-2267

  Ren, Ying ^a   Guo, Cai Hong ^a   Jia, Jian Feng ^a   Wu, Hai Shun ^a  

^a SHANXI NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CARBON DIOXIDE; CARBONATION; CATALYSIS; DENSITY FUNCTIONAL THEORY; ETHERS; FREE ENERGY; GASES; QUANTUM CHEMISTRY; SOLVENTS;

B3LYP DENSITY FUNCTIONAL; CHEMICAL FIXATION OF CARBON DIOXIDE; COMPUTATIONAL STUDIES; CYCLIC CARBONATES; ENERGY PATHS; ENERGY PROFILE; GASPHASE; GENERAL TRENDS; N-METHYLPYRROLIDINONE; OVERALL REACTIONS; PCM MODEL; PHENYL ETHERS; RATE DETERMINING STEP; REACTION CONDITIONS; REACTION PATHWAYS; RING OPENING; RING-CLOSURE; SOLVENT EFFECTS;

SURFACE REACTIONS;

EID: 84962464746     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp104184v     Document Type: Article

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