An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles

Recently, Miranda-Quintana, Heidar-Zadeh, and Ayers have elaborated a simple proof of the "Δμ big is good" rule for reactions that are dominated by charge transfer, making use of the smooth quadratic interpolation for fractional electron number and the analysis of several derivatives. In this work, we extend this approach, showing that one can derive a direct relationship of the change in the energy as a function of the change in the absolute value of the chemical potential that implies the "Δμ big is good" rule. In addition, we show that this rule plays an important role in the fulfillment of the hard and soft acids and bases (HSAB), the maximum hardness, and the minimum electrophilicity principles, as anticipated intuitively by Parr.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-05-05
DOI
https://doi.org/10.1063/5.0265441
Citations
3
Primary Topic
Organic Chemistry Cycloaddition Reactions
Type
article
Field-Weighted Citation Impact
2.81

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article

An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles

Marco Franco‐Pérez, José L. Gázquez
3 citations
The Journal of Chemical Physics
Organic Chemistry Cycloaddition Reactions
2.81
article

An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles

Marco Franco‐Pérez, José L. Gázquez
article en
3 citations

Abstract

Recently, Miranda-Quintana, Heidar-Zadeh, and Ayers have elaborated a simple proof of the "Δμ big is good" rule for reactions that are dominated by charge transfer, making use of the smooth quadratic interpolation for fractional electron number and the analysis of several derivatives. In this work, we extend this approach, showing that one can derive a direct relationship of the change in the energy as a function of the change in the absolute value of the chemical potential that implies the "Δμ big is good" rule. In addition, we show that this rule plays an important role in the fulfillment of the hard and soft acids and bases (HSAB), the maximum hardness, and the minimum electrophilicity principles, as anticipated intuitively by Parr.

The Journal of Chemical PhysicsVol. 162(17)
Universidad Autónoma Metropolitana (MX), Universidad Nacional Autónoma de México (MX)
Consejo Nacional de Ciencia y Tecnología
Affordable and clean energy
Openalex Percentile: Top 11%
Organic Chemistry Cycloaddition Reactions
2.81
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An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles — Marco Franco‐Pérez, José L. Gázquez · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS