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The condensed Fukui function or condensed reactivity indicator is the same idea, but applied to an atom within a molecule, rather than a point in three-dimensional space. The Fukui function allows one to predict, using density functional theory , where the most electrophilic and nucleophilic sites of a molecule are.
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 ...
Fukui's own work looked at the frontier orbitals, and in particular the effects of the highest occupied molecular orbital and the lowest unoccupied molecular orbital on reaction mechanisms, which led to it being called frontier molecular orbital theory (FMO theory).
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 1839, Yoshinaga began implementation of a fiscal austerity plan in an effort to resolve the perennial financial difficulties of Fukui Domain. He began by cutting the stipends for all of his samurai retainers in half for a three-year period, and also his own expenses for five years.
In mathematics, a function from a set X to a set Y assigns to each element of X exactly one element of Y. [1] The set X is called the domain of the function [2] and the set Y is called the codomain of the function. [3] Functions were originally the idealization of how a varying quantity depends on another quantity.
"The f+ function represents the initial stage of a reaction in which the molecule of interest acts as an electrophile. The f- function, on the other hand, represents the initial stage of a reaction in which the molecule of interest acts as nucleophile." 129.82.95.87 16:12, 18 May 2023 (UTC)
The first family of Minnesota functionals, published in 2005, is composed by: M05: [13] Global hybrid functional with 28% HF exchange. M05-2X [14] Global hybrid functional with 56% HF exchange.