Département de chimie moléculaire

Alkyne-dicobalt hexacarbonyl complexes were studied by DFT to examine whether electronic differences in the acetylenic substituents could play a role in detg. the regiochem. outcome in the Pauson-Khand reaction. Apparently in some instances the regiochem. is, in fact, governed exclusively by the electronic nature of the acetylenic substituents through the discriminant loss of a CO ligand. Theory and expt. agree that I should be the product from norbornene and ($μ$-$η$2:$η$2-4-MeC6H4C≡CC6H4CO2Et-p)(Co(CO3))2. The crystal and mol. structures of I were detd. by x-ray crystallog. [on SciFinder(R)]