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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 ...
In 1952, Kenichi Fukui published a paper in the Journal of Chemical Physics titled "A molecular theory of reactivity in aromatic hydrocarbons." [1] Though widely criticized at the time, he later shared the Nobel Prize in Chemistry with Roald Hoffmann for his work on reaction mechanisms.
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 .
In 1952, Kenichi Fukui published a paper in the Journal of Chemical Physics titled "A molecular theory of reactivity in aromatic hydrocarbons." [1] He later received the 1981 Nobel Prize in Chemistry for his investigations into the mechanisms of chemical reactions, with his prize-winning work focused on the role of frontier orbitals in chemical reactions, specifically that molecules share ...
Yang's main contributions to theoretical chemistry range from fundamental theory to applications of density functional theory. He (with Parr) developed the concepts of the Fukui function, [1] hardness, and softness [2] in density functional theory. He also justified the theoretical ground of potential functional (as in Optimized-Effective ...
H 2 1sσ* antibonding molecular orbital. In theoretical chemistry, an antibonding orbital is a type of molecular orbital that weakens the chemical bond between two atoms and helps to raise the energy of the molecule relative to the separated atoms.
This response function is important as the reaction of two components A and B involving a transfer of electrons will depend on the responsiveness of the electron density to electron donation or acceptance, i.e. the derivative of the Fukui function () = (). In fact, from a simplistic viewpoint, the dual descriptor function gives a readout on the ...
As a student of the Nobel laureate Kenichi Fukui, one of the pioneers of quantum chemistry in Japan, at Kyoto University, Morokuma received his doctorate in 1963 in fuel chemistry. [5] He became research associate at Kyoto University until 1966, when he became a postdoc at Harvard University with Martin Karplus working on reaction dynamics as a ...