Regioselective control of the nickel-mediated coupling of acetylene and carbon dioxide - A DFT study

Regioselective control of the nickel-mediated coupling of acetylene and carbon dioxide - A DFT study

The nickel-mediated coupling of asymmetric alkynes with carbon dioxide is known to be highly regioselective with respect to the formation of nickelacycle intermediates and α,β-unsaturated carboxylic acid products. Using density functional theory (DFT), we have investigated the effect that parameters...

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Bibliographic Details
Main Authors: Graham, D., Bruce, M., Bowie, J., Buntine, Mark
Format: Journal Article
Published: Elsevier 2008
Subjects:
Augmented basis-sets
Electrochemical carboxylation
Terminal alkynes
Oxanickelacyclopentene complex
Alkenes
Homogeneous hydrogenation
CO2
Ab-initio
Polarizable continuum model
Anion calculations
Online Access:http://hdl.handle.net/20.500.11937/15784

Internet

http://hdl.handle.net/20.500.11937/15784

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