Molecular orbital calculations on model Fe(CO)2L(.eta.4-enone) complexes with L = CO, PH3, and P(OH)3. Electronic and steric effects in Fe(CO)2L(.eta.4-benzylideneacetone)

Abstract

The bonding properties of the model complexes Fe(CO) 2 L(η 4 -butadiene) and Fe(CO) 2 L(η 4 -enone) with L=CO, PH 3 , and P(OH) 3 were studied. The characteristics of the frontier orbitals of the Fe(CO) 2 L fragments determine their interaction with the butadiene and enone ligands completing the metal coordination sphere. The results were used to interpret the isomer distribution in Fe(CO) 2 L(η 4 -enone) and the electronic effects in Fe(CO) 2 L(η 4 -benzylideneacetone) complexes where L is CO, phosphine, and phosphite