Orbital energy diagram complexes

Fig. 1. Schematic orbital energy diagram representing various types of electronic transitions in octahedral complexes. A line connects an atomic orbital to that molecular orbital in which it has the greatest participation. 1 metal centered (MC) transitions 2 ligand centered (LC) transitions 3a ligand-to-metal charge transfer (LMCT) transitions 3b metal-to-ligand charge transfer (MLCT) transitions...

Fig. 10 Molecular orbital energy diagram of complexes 2, 18, and 20 compared to that of a Ti02 nanoparticle model. HOMO-LUMO gaps (eV) and lowest TDDFT excitation energies (eV, data in parenthesis) are reported together with isodensity plots of the HOMO-3, HOMO, and LUMO of complex 20...

Figure 10.2 Qualitative orbital energy diagram of the Mulliken charge transfer picture for the two VB states of the H-bond PT complex AH—B.

SCHEME 9.R.2 The d-orbital energy diagram for an octahedral complex, such as Fe(CN)g" . The d-orbitals split into two energy levels, and 2- In this particular complex, the Fe + ion has 6e, which occupy the three orbitals that are lowest in energy. 

Suggest the form that the orbital energy-level diagram would take for a square planar complex with the ligands in the xy plane, and discuss how the building-up principle applies. Hint The d -orbital has more electron density in the xy plane than the dzx- or d -orbitals but less than the dXJ,-orbital. 

In a nickel-containing enzyme various groups of atoms in the enzyme form a complex with the metal, which was found to be in the +2 oxidation state and to have no unpaired electrons. What is the most probable geometry of the Ni2+ complex (a) octahedral (b) tetrahedral (c) square planar (see Exercise 16.96) Justify your answer by drawing the orbital energy-level diagram of the ion. 

FIGURE 17.16 Ihe molecular orbital energy level diagram for an octahedral complex. 

Figure 4.45 A metal-ligand m,—orbital splitting diagram depicting interaction of the metal-atom d NAO and ligand nL NBO to form semi-localized NLMOs of the coordination complex, with splitting energy Aed. = < d/NLMO — fd> (NAO).

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