frontier orbitals

https://doi.org/10.1351/goldbook.F02533
The Highest-energy Occupied Molecular Orbital (HOMO) (filled or partly filled) and Lowest-energy Unoccupied Molecular Orbital (LUMO) (completely or partly vacant) of a @M03986@. Examination of the mixing of frontier molecular orbitals of reacting molecular entities affords an approach to the interpretation of reaction behaviour; this constitutes a simplified perturbation @M03996@ theory of chemical behaviour.
See also:
SOMO
,
subjacent orbital
Source:
PAC, 1994, 66, 1077. (Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)) on page 1116 [Terms] [Paper]
Citation: 'frontier orbitals' in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. https://doi.org/10.1351/goldbook.F02533 RIS BibTex EndNote
Div. IIIPDFTextJSONHistory
Last revised: September 12, 2008