In
chemistry, HOMO and LUMO are types of
molecular orbital
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of findin ...
s. The acronyms stand for ''highest occupied molecular orbital'' and ''lowest unoccupied molecular orbital'', respectively. HOMO and LUMO are sometimes collectively called the ''frontier orbitals'', such as in the
frontier molecular orbital theory In chemistry, frontier molecular orbital theory is an application of MO theory describing HOMO/LUMO interactions.
History
In 1952, Kenichi Fukui published a paper in the ''Journal of Chemical Physics'' titled "A molecular theory of reactivity i ...
.
Gap
The energy difference between the HOMO and LUMO is ''the HOMO–LUMO gap''. Its size can be used to predict the strength and stability of
transition metal
In chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. They are the elements that ca ...
complex
Complex commonly refers to:
* Complexity, the behaviour of a system whose components interact in multiple ways so possible interactions are difficult to describe
** Complex system, a system composed of many components which may interact with each ...
es, as well as the colors they produce in solution.
[Griffith, J. S. and L. E. Orgel]
"Ligand Field Theory"
''Q. Rev. Chem. Soc.'' 1957, 11, 381–383. As a rule of thumb, the larger a compound's HOMO-LUMO gap, the more stable the compound.
Semiconductors
The HOMO level is to
organic semiconductors
Organic semiconductors are solids whose building blocks are pi-bonded molecules or polymers made up by carbon and hydrogen atoms and – at times – heteroatoms such as nitrogen, sulfur and oxygen. They exist in the form of molecular crystals or ...
roughly what the maximum
valence band
In solid-state physics, the valence band and conduction band are the bands closest to the Fermi level, and thus determine the electrical conductivity of the solid. In nonmetals, the valence band is the highest range of electron energies in w ...
is to inorganic
semiconductors and
quantum dots. The same analogy can be made between the LUMO level and the
conduction band minimum.
[Bredas, J,-L]
"Mind the gap!"
''Mater. Horiz.'' 2014, 1, 17–19.
Organometallic chemistry
In organometallic chemistry, the size of the LUMO lobe can help predict where
addition to pi ligands will occur.
SOMO
A ''SOMO'' is a ''singly occupied molecular orbital'' such as half-filled HOMO of a
radical. This abbreviation may also be extended to ''semi occupied molecular orbital''.
Subadjacent orbitals: NHOMO and SLUMO
If existent, the molecular orbitals at one energy level below the HOMO and one energy level above the LUMO are also found to play a role in frontier molecular orbital theory. They are named ''NHOMO'' for ''next-to-highest occupied molecular orbital'' and ''SLUMO'' for ''second lowest unoccupied molecular orbital''. These are also commonly referred to as HOMO−1 and LUMO+1 respectively.
See also
*
Diels–Alder reaction
*
Electron configuration
*
Klopman-Salem equation
*
Koopmans' theorem
*
Ligand
In coordination chemistry, a ligand is an ion or molecule ( functional group) that binds to a central metal atom to form a coordination complex. The bonding with the metal generally involves formal donation of one or more of the ligand's elec ...
*
Organic semiconductor
Organic semiconductors are solids whose building blocks are pi-bonded molecules or polymers made up by carbon and hydrogen atoms and – at times – heteroatoms such as nitrogen, sulfur and oxygen. They exist in the form of molecular crystals or ...
*
Woodward–Hoffmann rules The Woodward–Hoffmann rules (or the pericyclic selection rules), devised by Robert Burns Woodward and Roald Hoffmann, are a set of rules used to rationalize or predict certain aspects of the stereochemistry and activation energy of pericyclic rea ...
References
Further reading
*
External links
OrbiMolMolecular orbital database
Quantum chemistry
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