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A view of the bonding in an octahedral transition metal complex, may be created using molecular orbital theory. This approach to understanding bonding in transition metal complexes is known as ligand field theory, and arises from a combination of crystal field theory and molecular orbital theory.

The simplest approach considers sigma bonding only. A set of group orbitals representing six ligands is constructed from the set of 6 ligand orbitals. Using a group theoretical approach, the symmetries of the ligand group orbitals can be shown to be a_1g, t_1u, and e_g.^[1]^,^[2] These group orbitals interact with the metal d, s, and p orbitals (which have symmetries of e_g/t_2g, a_1g, and t_1u, respectively) to form molecular orbitals.^[2] The metal d_xy, d_xz, and d_yz orbitals are of t_2g symmetry. Because there is no ligand group orbital of suitable symmetry to interact with these orbitals, they form nonbonding molecular orbitals.

The molecular orbitals may then be filled with electrons, with two electrons coming from each of the ligands for a total of 12 electrons. If the metal has any d-electrons, they will populate the t_2g and e_g* orbitals, as predicted by crystal field theory.

Group orbitals for sigma bonding in an octahedral transition metal complex. The top row shows the totally symmetric a_1g orbital. The second row shows the doubly degenerate e_g group orbitals. The third row shows the triply degenerate t_1u group orbitals.	Group orbitals showing interaction with metal s orbitals (top row), d_x²-y² and d_z² (second row), and p_x, p_y, and p_z (third row).	Molecular orbital diagram for an octahedral transition metal complex, considering only sigma bonding

^ S.F.A. Kettle (1966). "Ligand Group Orbitals of Octahedral Complexes". J. Chem. Ed. 43: 21–26. doi:10.1021/ed043p21.
^ ^a ^b Cite error: The named reference DG was invoked but never defined (see the help page).

[1] S.F.A. Kettle (1966). "Ligand Group Orbitals of Octahedral Complexes". J. Chem. Ed. 43: 21–26. doi:10.1021/ed043p21.

[DG-2] Cite error: The named reference DG was invoked but never defined (see the help page).

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