The Hard/Soft Acid/Base Rule: A Perspective from Conceptual Density‐Functional Theory

Ayers, Paul W.; Mohamed, M. Sheikh; Heidar‐Zadeh, Farnaz

doi:10.1002/9783527829941.ch14

Cited by 4 publications

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“…While powerful and hugely influential, this model can be seen as the simplest representation of electron transfer during a chemical reaction. This simplicity has often been (rightfully) argued as one of its key advantages, but this also means that elementary proofs of the HSAB (Pearson, 1968a;Chattaraj et al, 1991), minimum electrophilicity, maximum hardness, and DMB principles usually ignore electrostatic and polarization effects, and do not include charge transfer effects beyond second order (Chattaraj et al, 1991;Parr and Chattaraj, 1991;Ayers and Parr, 2000;Ayers, 2005;Chattaraj and Ayers, 2005;Ayers and Cardenas, 2013;Miranda-Quintana et al, 2018;Ayers et al, 2022). Recently, some of these approximations have been relaxed (Alain Miranda-Quintana et al, 2016;Miranda-Quintana and Ayers, 2016a;Miranda-Quintana R. A., 2017;Miranda-Quintana et al, 2021;Miranda-Quintana et al, 2022a), which strengthens the support for these principles, but the more realistic tworeagent picture remains largely unexplored Ayers, 2007;Chattaraj et al, 2007;Miranda-Quintana R. A. et al, 2017).…”

Section: Introductionmentioning

confidence: 99%

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

et al. 2022

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In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory. While negative interaction energies can explain reactivity, reactivity is often more simply explained using the “|dμ| big is good” rule or the maximum hardness principle. Expressions for the change in chemical potential (μ) and hardness when two reagents interact are derived. A partial justification for the maximum hardness principle is that the terms that appear in the interaction energy expression often reappear in the expression for the interaction hardness, but with opposite sign.

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Section: Introductionmentioning

confidence: 99%

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

et al. 2022

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A theoretical study on aza-Michael additions

et al. 2022

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A Conceptual DFT Based Analysis of Thermodynamic and Global Reactivity Parameter Indices for Pyrogallol Based Complex with Al3+, Cr3+ and Fe3+ Metal ions

Kumar,

et al. 2024

Orient. J. Chem

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Heavy metal ions are a major concern due to their ability to harm both people and the environment. Heavy metal ion toxicity has been shown to be significantly reduced by schiff base biomimetic ligands. We have investigated the thermodynamic and stability parameters for Schiff base ligand MEP - trivalent metal ions (Al3+, Cr3+, and Fe3+) complexes based on pyrogallol using DFT and TD-DFT methodologies. In order to propose the function of these metal-ligand complexes in various biological, sensing, and catalytic applications, we have also conducted conceptual density functional theory analysis. We have given the capabilities of MEP-Al3+, MEP-Cr3+, and MEP-Fe3+ complexes to a wide range of industrial and research-based applications, with the primary motto of "Waste to riches" as our guiding principle. TD-DFT, conceptual DFT, and DFT were used in our joint investigation, which led to this conclusion.

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The Hard/Soft Acid/Base Rule: A Perspective from Conceptual Density‐Functional Theory

Cited by 4 publications

References 125 publications

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

A theoretical study on aza-Michael additions

A Conceptual DFT Based Analysis of Thermodynamic and Global Reactivity Parameter Indices for Pyrogallol Based Complex with Al3+, Cr3+ and Fe3+ Metal ions

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