| 翻訳と辞書 |
| Fukui function ： ウィキペディア英語版 |
Fukui function
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. 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.
==History and Background==
The Fukui function is named after Kenichi Fukui, who investigated the frontier orbitals described by the function, specifically the HOMO and LUMO.〔Lewars, E.G. (2010). Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics. p.503. ISBN 9789048138623.〕 Fukui functions are related in part to the Frontier 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 placing their surplus electrons into the LUMO.〔C. J. Cramer, Essentials of computational chemistry: theories and models, (Chichester, John Wiley, 2002)〕
抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』
■ウィキペディアで「Fukui function」の詳細全文を読む
スポンサード リンク
| 翻訳と辞書 : 翻訳のためのインターネットリソース |
Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.
|
|