Índices de reatividade química a partir da teoria do funcional de densidade: formalismo e perspectivas

Química Nova

Hélio Anderson Duarte¹ 

[1] ,Universidade Federal de Minas Gerais ICEx Departamento de QuímicaBelo Horizonte MG

关键词: density functional theory;    reactivity indexes;    hardness;    softness;   

DOI  :  10.1590/S0100-40422001000400011

来源: SciELO

【 摘 要 】

The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and methodology are presented. This review also discuss important and widely used concepts in chemistry but that had not been precisely defined until the development of the DFT. These concepts were proposed and used from an empirical base, but now their precise definition are well established in the DFT formalism. Concepts such as chemical potential (electronegativity), hardness, softness and Fukui function are presented and their consequences to the understanding of chemical reactivity are discussed.

【 授权许可】

CC BY-NC   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License