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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.
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.
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 ...
He has developed a non-iterative approximation to coupled-perturbed Kohn-Sham density functional theoretic equations to calculate non-linear properties. He has also made contributions in the area of reactivity descriptors; he established Hirshfeld population in the calculation of Fukui functions and developed the local hard-soft-acid-base ...
This allows calculating approximate wavefunctions such as molecular orbitals. [1] The basis for this method is the variational principle. [2] [3] The method consists of choosing a "trial wavefunction" depending on one or more parameters, and finding the values of these parameters for which the expectation value of the
He also justified the theoretical ground of potential functional (as in Optimized-Effective-Potential methods) and fractional-number-of-electron approaches. The Lee–Yang–Parr (shortened to LYP) [ 3 ] correlation functional by Yang and his coworkers is extensively used in chemistry and was the second most cited article in chemistry from 1999 ...
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.
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 .