Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

被引：665

作者：

Domingo, Luis R. ^{[1
]}

Rios-Gutierrez, Mar ^{[1
]}

Perez, Patricia ^{[2
]}

机构：

[1] Univ Valencia, Dept Organ Chem, Dr Moliner 50, E-46100 Valencia, Spain

[2] Univ Andres Bello, Dept Ciencias Quim, Fac Ciencias Exactas, Ave Republ 498, Santiago 8370146, Chile

来源：

MOLECULES | 2016年 / 21卷 / 06期

关键词：

conceptual DFT; reactivity indices; molecular electron density theory; electrophilicity; nucleophilicity; Parr functions; DIELS-ALDER REACTION; QUANTITATIVE CHARACTERIZATION; NONCOVALENT INTERACTIONS; THERMOCHEMICAL KINETICS; CYCLOADDITION REACTIONS; CHEMICAL-REACTIVITY; LOCAL REACTIVITY; SOFT ACIDS; NUCLEOPHILICITY; ELECTROPHILICITY;

D O I：

10.3390/molecules21060748

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential mu, the electrophilicity omega and the nucleophilicity N indices, and local condensed indices like the electrophilic P-k(+) and nucleophilic P-k(-) Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.

引用

页数：22

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