Conformational analysis of the iron acetyl complex [(η5-C5H5)Fe(CO)(PPh3)COCH3]

A conformational analysis for the complex [(ν5-C5H5)Fe(CO)(PPh3)COCH3] based on extended Huckel and ab initio SCF MO calculations is described which indicates that the conformational preference for the acyl oxygen is approximately anti periplanar to CO due to steric interactions between the acyl llgand and two of the phenyl groups of the triphenylphosphine.