Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy-Reference-Cited by-同舟云学术

Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy

Published:2018-01-18 Issue:2 Volume:14 Page:597-606
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Franco-Pérez Marco¹²,Gázquez José L.¹^ORCID,Ayers Paul W.²^ORCID,Vela Alberto³^ORCID

Affiliation:

1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Ciudad de México, 09340, México

2. Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada

3. Departamento de Química, Centro de Investigación y de Estudios Avanzados, Av. Instituto Politécnico Nacional 2508, Ciudad de México, 07360, México

Funder

Canada Research Chairs

Consejo Nacional de Ciencia y Tecnolog?a

Natural Sciences and Engineering Research Council of Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00940

Reference70 articles.

1. Chemical reactivity indexes in density functional theory

2. Conceptual Density Functional Theory

3. Perturbative perspectives on the chemical reaction prediction problem

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