"A DFT study on the mechanism and origins of the ligand-controlled regioselectivity of a palladium-catalyzed dearomatic reaction of 1-(chloromethyl)naphthalene with phenylacetonitrile"

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A DFT study on the mechanism and origins of the ligand-controlled regioselectivity of a palladium-catalyzed dearomatic reaction of 1-(chloromethyl)naphthalene with phenylacetonitrile

DFT calculations demonstrated that the bulky ligand tBuPPh2 generates para-substituted products, while the small ligand Me2PPh provides ortho-substituted products. Click to show full abstract

DFT calculations demonstrated that the bulky ligand tBuPPh2 generates para-substituted products, while the small ligand Me2PPh provides ortho-substituted products.

Keywords: mechanism origins; dft; origins ligand; study mechanism; dft study; ligand controlled

Journal Title: New Journal of Chemistry
Year Published: 2019

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