FRONTIER MOLECULAR ORBITALS OF METALLOCENES WITH 5-CARBON RINGS


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METALLOCENE MOLECULE GEOMETRY MOLECULAR ORBITALS
VIBRATIONS Comments







FERROCENE FERROCENE D5D (Staggered) Ferrocene
Ferrocene

[Cp--Cp]2-
[Cp--Cp]2-



Ferrocene* D5h (Eclipsed) Ferrocene*
Ferrocene*














HALF-SANDWICHES [Fe(Cp)]+
[Fe(Cp)]+



Fe(Cp)Me(PMe3)
Fe(Cp)PMe3(Me)CO



Fe(Cp)PMe3(Me)CO
Fe(Cp)PMe3(Me)CO










Fe(Cp)(Me)(CO)2 Fe(Cp)(Me)(CO)2 Fe(Cp)(Me)(CO)2





[Fe(Cp)(CO)2]+



CpV(CO)4
 CpV(CO)4 CpV(CO)4

Orbitals of CpV

CpMn(CO)3 CpMn(CO)3 CpMn(CO)3

Orbitals of CpMn

CpCo(CO)2 CpCo(CO)2 CpCo(CO)2

Orbitals of CpCo

CpCu(CO) CpCu(CO) CpCu(CO)

Orbitals of CpCu


CpCo(C2H2)2 CpCo(C2H2)2





CpCo





(C2H2)2


BENT SANDWICHES
 [Cp2Ti(Me)2]
 [Cp2Ti(Me)2] 1[Cp2Ti(Me)2]

1Deactivated catalyst model

[Cp2Ti(Me)]+ [Cp2Ti(Me)]+ 2Opt. [Cp2Ti(Me)]+

2"Resting state"



3Cat [Cp2Ti(Me)]+

3Species predisposed for catalytic polymerization

[Cp2Ti] Bent [Cp2Ti] Bent [Cp2Ti] Bent
















*The lowest energy structure of ferrocene has a D5h symmetry where the Cp rings are eclipsed.
The crystal structure however has the staggered geometry of the two Cp rings which is 1.5 Kcals/mol higher in energy.