Ligands molecular orbital diagram

Figure 3. Molecular-orbital diagrams as obtained by the ROHF method. Dashed lines indicate MOs dominated by the metal d-orbitals, the solid lines stand for doubly occupied or virtual ligand orbitals. Orbitals which are close in energy are presented as degenerate the average deviation from degeneracy is approximately 0.01 a.u. In the case of a septet state (S=3), the singly occupied open-shell orbitals come from a separate Fock operator and their orbital energies do not relate to ionization potentials as do the doubly occupied MOs (i.e. Koopmann s approximation). For these reasons, the open-shell orbitals appear well below the doubly occupied metal orbitals. Doubly occupying these gives rise to excited states, see text.

Figure 5 Schematic presentation of a molecular orbital diagram for an octahedral d6 metal complex involving 2,2 -bipyridyl-type ligands, in which various possible transitions are indicated.

FIGURE 16.8 Molecular orbital diagram for some common diatomic ligands. 

FIGURE 18.9 Interpretation of M—charge transfer absorption in an octahedral complex using a modified molecular orbital diagram.The transitions are from e or t2g orbitals on the metal to orbitals on the ligands. 

Figure 7.21 (A) Formation of the [Fe" =0(TMP ")] complex using the TMP ligand. (B) Molecular orbital diagram describing bonding in the [Fe" =0(TMP )] complex. (Adapted with permission from Scheme 4 and Figure 2 of reference 68. Copyright 1997, Society of Biological Inorganic Chemistry.)...

The other three ligands tt bond in a very similar fashion except that the acceptor orbital is a tr orbital as shown in Fig. 11,23c. The net result is the same as for ligands in which either d or cr orbitals or both serve as v acceptors The bonding level is lowered so that the quantity is increased. A molecular orbital diagram. 

Figure 1-12. Simplified molecular orbital diagram for the formation of an octahedral ML6 complex in which there are no Tt-bonding interactions between metal and ligand. The labels on the molecular orbitals refer to their symmetries. Notice the central region may be equated to the crystal field splitting of the d orbitals.

Fig. 3 Simplified frontier molecular orbital diagram showing the effect of face-to-face interactions and intermolecular dZ2 orbital overlap. In this example, such interaction leads to a change in the nature of the lowest-energy excited state from tt-tt (ligand-centred or LC) to da -tt (metal-metal bond-to-ligand charge transfer or MMLCT)...

Fig. 3 Schematic molecular orbital diagram for singlet and triplet spin states of a metal complex, showing doubly-occupied (ligand-based, for example) molecular orbitals a and b, and a degenerate pair of metal orbitals, 1 and 2...

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