Theoretical studies on the insertions of unsymmetrical alkynes into the metal�carbon bond of phosphanickelacycles: electronic factors.

Macgregor, Stuart A; Wenger, Eric

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Theoretical studies on the insertions of unsymmetrical alkynes into the metal�carbon bond of phosphanickelacycles: electronic factors.

Date

2002

Authors

Macgregor, Stuart A

Wenger, Eric

Publisher

American Chemical Society

Abstract

Density functional calculations have been employed to study the insertion reactions of alkynes (RC≡CR′: R = H, R′ = H, Me, CF3, Ph; R = Me, R′ = Ph; R = CO2H, R′ = H, Me, CF3, Ph) with the model phosphanickelacycle [NiBr(CH=CHCH2PH2-kC,P)(PH3)].