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Fukui realized that a good approximation for reactivity could be found by looking at the frontier orbitals . This was based on three main observations of molecular orbital theory as two molecules interact: The occupied orbitals of different molecules repel each other.
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. [5]
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 ...
Predicting the regiochemistry of the reaction via orbital control requires one to calculate the relative orbital coefficients on each atom of the reactants. [7] The HOMO of the dienophile reacts with the LUMO of the diene. The relative orbital size on each atom is represented by orbital coefficients in the Frontier molecular orbital theory (FMO ...
Each frontier orbital contains one electron. For example, consider Figure 5, which shows the production of frontier orbitals in tetrahedral and octahedral molecules. 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 ...
First described independently by Gilles Klopman [1] and Lionel Salem [2] in 1968, this relationship provides a mathematical basis for the key assumptions of frontier molecular orbital theory (i.e., theory of HOMO–LUMO interactions) and hard soft acid base (HSAB) theory. Conceptually, it highlights the importance of considering both ...
According to the frontier molecular orbital theory, the sigma bond in the ring will open in such a way that the resulting p-orbitals will have the same symmetry as the HOMO of the product. [4] For the 5,6-dimethylcyclohexa-1,3-diene, only a disrotatory mode would result in p-orbitals having the same symmetry as the HOMO of hexatriene.
Orbital interactions relevant to the concerted mechanism for the ene reaction. The HOMO of the ene and the LUMO of the enophile comprise the main frontier-orbital interaction in an ene reaction. [7] The HOMO of the ene results from the combination of the pi-bonding orbital in the vinyl moiety and the allylic C-H bond.