Production of acrylic acid through nickel-mediated coupling of ethylene and carbon dioxide - A DFT study

Production of acrylic acid through nickel-mediated coupling of ethylene and carbon dioxide - A DFT study

The production of acrylic acid (CH2=CHCO2H) via homogeneous nickel-mediated coupling of ethylene (CH2=CH2) and carbon dioxide (CO2) is industrially unattractive at present due to its stoichiometric, rather than catalytic, reaction profile. We utilize density functional theory (DFT) to describe the p...

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Bibliographic Details
Main Authors: Graham, D., Mitchell, C., Bruce, M., Metha, G., Bowie, J., Buntine, Mark
Format: Journal Article
Published: ACS Publications 2007
Subjects:
MOLECULAR ALCULATIONS
AUGMENTED BASIS-SETS
COORDINATION CHEMISTRY
OXANICKELACYCLOPENTENE COMPLEX
POLARIZABLE CONTINUUM MODEL
TRANSITION-METAL COMPLEXES
REDUCTIVE ELIMINATION
HOMOGENEOUS HYDROGENATION
AB-INITIO
CORRELATION-ENERGY
Online Access:http://hdl.handle.net/20.500.11937/47030

Internet

http://hdl.handle.net/20.500.11937/47030

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