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A diatomic molecular orbital diagram is used to understand the bonding of a diatomic molecule. MO diagrams can be used to deduce magnetic properties of a molecule and how they change with ionization. They also give insight to the bond order of the molecule, how many bonds are shared between the two atoms. [12]
The Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals. The theory predicts the molecular orbitals for π-electrons in π-delocalized molecules , such as ethylene , benzene , butadiene , and pyridine .
Complete acetylene (H–C≡C–H) molecular orbital set. The left column shows MO's which are occupied in the ground state, with the lowest-energy orbital at the top. The white and grey line visible in some MO's is the molecular axis passing through the nuclei. The orbital wave functions are positive in the red regions and negative in the blue.
The highest occupied orbital energy level of dioxygen is a pair of antibonding π* orbitals. In the ground state of dioxygen, this energy level is occupied by two electrons of the same spin, as shown in the molecular orbital diagram. The molecule, therefore, has two unpaired electrons and is in a triplet state.
The molecular orbital diagram for the final state describes the electronic nature of the molecule in an excited state. Although in MO theory some molecular orbitals may hold electrons that are more localized between specific pairs of molecular atoms, other orbitals may hold electrons that are spread more uniformly over the molecule.
Diagram of the HOMO and LUMO of a molecule. Each circle represents an electron in an orbital; when light of a high enough frequency is absorbed by an electron in the HOMO, it jumps to the LUMO. 3D model of the highest occupied molecular orbital in CO 2 3D model of the lowest unoccupied molecular orbital in CO 2
Figure 5: Molecular orbital diagram depiction of frontier orbitals in methane and a basic ML 6 metal complex. As seen above, when a fragment is formed from CH 4, one of the sp 3 hybrid orbitals involved in bonding becomes a nonbonding singly occupied frontier orbital. The frontier orbital’s increased energy level is also shown in the figure.
The other sp-hybrid radiates into the center of the structure forming a large bonding molecular orbital at the center of the cluster. The remaining two unhybridized orbitals lie along the tangent of the sphere like structure creating more bonding and antibonding orbitals between the boron vertices. [9] The orbital diagram breaks down as follows: