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)

Coordination of α,β-unsaturated aldehydes on d6 Ru and Rh complexes: A DFT study

“…In these cases, the g 2 CO complex is the kinetic one, which means that it is produced first and is transformed into the thermodynamic complex g 2 CC. As far as we know, very few theoretical studies have been done on the complexes of a,b-unsaturated aldehydes: an Extended Hü ckel one on Fe(CO) 4 L(g 4 enone) [23] and density functional theory (DFT) calculations on Co(CO) 3 -(acrolein) [24].…”

Structure and Fluxional Behavior of (η4-butadiene)Fe(CO)2L (L = CO, PH3, PMe3) Complexes. A Density Functional Study

“…(diene)Fe(CO) 2 L complexes have also been the object of theoretical studies. − Most of these studies, which are based on the extended Hückel method, have analyzed the bonding between butadiene and Fe in terms of the interactions between the molecular orbitals of butadiene and of Fe(CO) 3 . − , The fluxional behavior of the (butadiene)Fe(CO) 3 complex has also been discussed, and the conformational barrier has been attributed to the diminution of overlap between the molecular orbitals of the fragments at the transition state of the process. ,, The same kind of analysis has also been done for the rotational barrier of η 4 -(trimethylenemethane)Fe(CO) 3 .…”

Stereochemical Nonrigidity of Organometallic Complexes

“…241,242 Theoretical analyses 243, 244 have tended to consider the rearrangement in terms of rotation of the Fe(CO) 2 L fragment relative to the diene. A number of (η 4 -enone)Fe(CO) 2 L complexes have also been investigated.…”