HOMO and LUMO are acronyms for highest occupied molecular orbital and lowest unoccupied molecular orbital, respectively. The energy difference between the HOMO and LUMO is termed the HOMO–LUMO gap. HOMO and LUMO are sometimes referred to as frontier orbitals in Frontier molecular orbital theory. The difference in energy between these two frontier orbitals can be used to predict the strength and stability of transition metal complexes, as well as the colors they produce in solution.
Roughly, the HOMO level is to organic semiconductors what the valence band maximum is to inorganic semiconductors and quantum dots. The same analogy exists between the LUMO level and the conduction band minimum.
In organometallic chemistry, the size of the LUMO lobe can help predict where addition to pi ligands will occur.
- Frontier molecular orbital theory
- Diels–Alder reaction
- Electron configuration
- Koopmans' theorem
- Organic semiconductor
- OrbiMol Molecular orbital database