Theoretical study of 3-penten-2-one complexes of iron and chromium subgroup metals with various modes of the enone coordination

Abstract

The calculated parameters of the steric and electronic structure and shielding constants of η2-(3-penten-2-one)Fe(CO)4, η2-(3-penten-2-one)M(CO)5, η4-(3-penten-2-one)Fe(CO)3, and η4-(3-penten-2-one) · M(CO)4 (M = Cr, Mo, W) nicely agree with the experiment. Coordination of the α-enone with transition metals significantly distorts the conjugation between the C=C and C=O bonds.