What is the use of Fukui function?

The Fukui function describes the electron density after adding or removing some amount of electrons. It can predict where the most electrophilic and nucleophilic sites on a molecule are. Fukui functions can be easily calculated using the GUI, as shown in the Fukui tutorial.

What is Fukui effect?

From Wikipedia, the free encyclopedia. In computational chemistry, the Fukui function or frontier function is a function that describes the electron density in a frontier orbital, as a result of a small change in the total number of electrons.

What is FMO in chemistry?

The fragment molecular orbital method (FMO) is a computational method that can compute very large molecular systems with thousands of atoms using ab initio quantum-chemical wave functions.

What is PMO method?

Use of the simple perturbation molecular orbital (PMO) method allows the first-order estimation of energies of formation (Ef) of polycyclic aromatic hydrocarbons (PAH) as well as their localization (EL) and bislocalization (Eb) energies.

What is Kenichi Fukui known for?

Japanese chemist whose research into the nature of chemical reactions was awarded the 1981 Nobel Prize for Chemistry. Fukui’s initial research was in the development of synthetic fuels, later changing to more theoretical research in the area of charge transfer as a controlling agent in chemical reactions.

Who proposed PMO theory?

The PMO Theory of Organic Chemistry | Michael Dewar | Springer.

What is FMO and PMO approach?

While frontier molecular orbital (FMO) approach nicely explains cheletropic reactions, both FMO and perturbation molecular orbital (PMO) approaches are used to explain 1,3-dipolar cycloaddition reactions.

What did Kenichi Fukui study?

In 1952, Kenichi Fukui developed a theory that showed that the properties of the orbits of electrons that are most weakly bonded to the atom are critically important in understanding chemical reactions.

What is PMO approach?

The polarized molecular orbital (PMO) method, a neglect-of-diatomic-differential-overlap (NDDO) semiempirical molecular orbital method previously parametrized for systems composed of O and H, is here extended to carbon.

What is FMO approach?

Pericyclic Reactions: FMO Approach is a program for Macintosh computers in which the frontier molecular orbital approaches to electrocyclic and cycloaddition reactions are animated. Many modern organic chemistry textbooks include pericyclic reactions as a major topic.

What did Kenichi Fukui influence?

He especially contributed to bridging the gap between quantum theory, a mathematical theory of the behavior of molecules and atoms, and practical chemistry. He made it easier both to understand and predict the course of chemical reactions, and he shared the 1981 Nobel Prize in chemistry with Roald Hoffmann.

What is full form of FMO theory?

Fukui’s own work looked at the frontier orbitals, and in particular the effects of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) on reaction mechanisms, which led to it being called Frontier Molecular Orbital Theory (FMO Theory).