密度泛函理论，化学反应性，和福井函数

IF 1.8 3区化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Foundations of Chemistry Pub Date : 2022-01-17 DOI:10.1007/s10698-022-09416-z

R. Pucci, G. G. N. Angilella

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引用次数: 16

摘要

我们回顾了作为概念密度泛函理论先驱的早期著作。从Thomas-Fermi近似出发，从密度泛函理论中Hohenberg定理和Kohn定理的精确表述出发，我们将介绍电负性和软硬酸碱理论。我们还将介绍福井函数及其与亲核性和亲电性的关系，并强调这些概念对化学反应性的重要性。

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Density functional theory, chemical reactivity, and the Fukui functions

We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce electronegativity and the theory of hard and soft acids and bases. We will also present a general introduction to the Fukui functions, and their relation with nucleophilicity and electrophilicity, with an emphasis towards the importance of these concepts for chemical reactivity.

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Foundations of Chemistry HISTORY & PHILOSOPHY OF SCIENCE-

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22.20%

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期刊介绍： Foundations of Chemistry is an international journal which seeks to provide an interdisciplinary forum where chemists, biochemists, philosophers, historians, educators and sociologists with an interest in foundational issues can discuss conceptual and fundamental issues which relate to the `central science'' of chemistry. Such issues include the autonomous role of chemistry between physics and biology and the question of the reduction of chemistry to quantum mechanics. The journal will publish peer-reviewed academic articles on a wide range of subdisciplines, among others: chemical models, chemical language, metaphors, and theoretical terms; chemical evolution and artificial self-replication; industrial application, environmental concern, and the social and ethical aspects of chemistry''s professionalism; the nature of modeling and the role of instrumentation in chemistry; institutional studies and the nature of explanation in the chemical sciences; theoretical chemistry, molecular structure and chaos; the issue of realism; molecular biology, bio-inorganic chemistry; historical studies on ancient chemistry, medieval chemistry and alchemy; philosophical and historical articles; and material of a didactic nature relating to all topics in the chemical sciences. Foundations of Chemistry plans to feature special issues devoted to particular themes, and will contain book reviews and discussion notes. Audience: chemists, biochemists, philosophers, historians, chemical educators, sociologists, and other scientists with an interest in the foundational issues of science.

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