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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
The highest occupied molecular orbital and lowest unoccupied molecular orbital are often referred to as the HOMO and LUMO, respectively. The difference of the energies of the HOMO and LUMO is called the HOMO-LUMO gap. This notion is often the matter of confusion in literature and should be considered with caution.
Since the exo-product has primary (bonding) orbital interactions, it can still form; but since the endo-product forms faster, it is the major product. [2] *Note: The HOMO of ethene and the LUMO of butadiene are both symmetric, meaning the reaction between these species is allowed as well. This is referred to as the "inverse electron demand ...
The first excited state has both HOMO electrons paired in one orbital with opposite spins, and is known as singlet oxygen. MO diagram of dioxygen triplet ground state. The bond order decreases and the bond length increases in the order O + 2 (112.2 pm), O 2 (121 pm), O − 2 (128 pm) and O 2− 2 (149 pm). [20]
The constant β in the energy term is negative; therefore, + = + with + = (+) is the lower energy corresponding to the HOMO energy and = with = is the LUMO energy. If, contrary to the Hückel treatment, a positive value for S := S 12 = S 21 {\displaystyle S:=S_{12}=S_{21}} were included, the energies would instead be
The Fukui function is named after Kenichi Fukui, who investigated the frontier orbitals described by the function, specifically the HOMO and LUMO. [3] Fukui functions are related in part to the frontier molecular orbital theory (also known as the Fukui theory of reactivity and selection, also developed by Kenichi Fukui) which discusses how nucleophiles attack the HOMO while at the same time ...
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For the more common "normal" electron demand Diels–Alder reaction, the more important of the two HOMO/LUMO interactions is that between the electron-rich diene's ψ 2 as the highest occupied molecular orbital (HOMO) with the electron-deficient dienophile's π* as the lowest unoccupied molecular orbital (LUMO). However, the HOMO–LUMO energy ...