ArticleJournal of molecular modeling2019
New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed.
- Dissecting Tin-Based Activation and Anomerization Pathways in Carbohydrate Chemistry.ACS omega · 2026Article
- Substituent and Ring-Number Effects on the Kinetics of PAH + OH Reactions: A QSAR-DOE Approach with Tunneling Corrections.Molecules (Basel, Switzerland) · 2026Article
- Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA].BMC chemistry · 2025Article
- Toxicity of persistent organic pollutants: a theoretical study.Journal of molecular modeling · 2024Article
- Theoretical Investigation of a Coumarin Fluorescent Probe for Distinguishing the Detection of Small-Molecule Biothiols.Molecules (Basel, Switzerland) · 2024Article
- Prediction ofACS omega · 2022Article
- From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function.ACS omega · 2022Article
- Structural, electronic, and energetic investigations of acrolein adsorption on BJournal of molecular modeling · 2020Article
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Abstract
An alternative way of calculating the Fukui function and the partial derivative of second order of the electronic density with respect to the number of electrons N is presented, the new formulas agree with the usual ones but only in cases without degeneracy. The new operative formulas are more general than the previous ones and are the right ones for those problematic cases where one or both of the frontier molecular orbitals are degenerate. Finally, we present a new way of applying the finite difference approximation that leads to more realistic results than the usual formulas. Graphical abstract A new way of calculating the Fukui function is presented that results in a new operative formula of the function. It has also been obtained the partial derivative of second order of the electronic density with respect to the number of electrons N, and it agree with the usual formula of the dual descriptor function but only in cases without degeneration.
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