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In chemistry, frontier molecular orbital theory is an application of molecular orbital theory describing HOMO–LUMO interactions. History
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 ...
These regioisomers and stereoisomers may be predicted based on frontier molecular orbital (FMO) theory, steric interactions, and stereoelectronic interactions. [54] [55] Scheme 9. Products of the 1,3-dipolar cycloaddition reaction between carbonyl ylide dipoles and alkenyl or alkynyl dipolarophiles.
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 ...
Kenichi Fukui (福井 謙一, Fukui Ken'ichi, October 4, 1918 – January 9, 1998) was a Japanese chemist. [1] He became the first person of East Asian ancestry to be awarded the Nobel Prize in Chemistry when he won the 1981 prize with Roald Hoffmann, for their independent investigations into the mechanisms of chemical reactions.
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.
Molecular orbital theory was seen as a competitor to valence bond theory in the 1930s, before it was realized that the two methods are closely related and that when extended they become equivalent. Molecular orbital theory is used to interpret ultraviolet–visible spectroscopy (UV–VIS). Changes to the electronic structure of molecules can be ...