Applications of the conceptual density functional theory indices to organic chemistry reactivity

Luis R. Domingo; Mar Ríos-Gutiérrez; Patricia Pérez

doi:10.3390/molecules21060748

Applications of the conceptual density functional theory indices to organic chemistry reactivity

Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez

Exact Sciences School

Research output: Contribution to journal › Review article › peer-review

894 Citations (Scopus)

Abstract

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 μ, the electrophilicity ω 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.

Original language	English
Article number	748
Journal	Molecules
Volume	21
Issue number	6
DOIs	https://doi.org/10.3390/molecules21060748
Publication status	Published - 1 Jun 2016

Keywords

Conceptual DFT
Electrophilicity
Molecular electron density theory
Nucleophilicity
Parr functions
Reactivity indices

ASJC Scopus subject areas

Analytical Chemistry
Chemistry (miscellaneous)
Molecular Medicine
Pharmaceutical Science
Drug Discovery
Physical and Theoretical Chemistry
Organic Chemistry

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10.3390/molecules21060748

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title = "Applications of the conceptual density functional theory indices to organic chemistry reactivity",

abstract = "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 μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic Pk+ and nucleophilic Pk- Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.",

keywords = "Conceptual DFT, Electrophilicity, Molecular electron density theory, Nucleophilicity, Parr functions, Reactivity indices",

author = "Domingo, {Luis R.} and Mar R{\'i}os-Guti{\'e}rrez and Patricia P{\'e}rez",

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year = "2016",

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T1 - Applications of the conceptual density functional theory indices to organic chemistry reactivity

AU - Domingo, Luis R.

AU - Ríos-Gutiérrez, Mar

AU - Pérez, Patricia

PY - 2016/6/1

Y1 - 2016/6/1

N2 - 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 μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic Pk+ and nucleophilic Pk- Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.

AB - 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 μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic Pk+ and nucleophilic Pk- Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.

KW - Conceptual DFT

KW - Electrophilicity

KW - Molecular electron density theory

KW - Nucleophilicity

KW - Parr functions

KW - Reactivity indices

UR - http://www.scopus.com/inward/record.url?scp=84976407530&partnerID=8YFLogxK

U2 - 10.3390/molecules21060748

DO - 10.3390/molecules21060748

M3 - Review article

AN - SCOPUS:84976407530

SN - 1420-3049

VL - 21

JO - Molecules

JF - Molecules

IS - 6

M1 - 748

ER -

Applications of the conceptual density functional theory indices to organic chemistry reactivity

Abstract

Keywords

ASJC Scopus subject areas

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