Palladium(0) alkyne complexes as active species : a DFT investigation

• Alkynes have been found to be excellent ligands for Pd(0); the stability of a range of alkyne-Pd(0) complexes, and their reactivity in oxidative addition, have been investigated by DFT methods.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

DENSITY-FUNCTIONAL CALCULATIONS

OXIDATIVE ADDITION

DISUBSTITUTED ACETYLENES

ARYL HALIDES

HYDROVINYLATION

SOLVATION

NITROGEN

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