Extending Conceptual DFT to Fourth Order: From Quartic Curvature to Third-Order Fukui Response

), derived as the third-order response of the electron density, reveals spatially resolved regions of charge-transfer sensitivity. We apply these descriptors to a series of push-pull organic molecules and open-shell systems, demonstrating their ability to highlight differences in internal charge transfer character and electronic delocalization. The results support the use of fourth-order conceptual DFT tools as chemically meaningful indicators of reactivity beyond the harmonic regime.

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Publication Details

Journal
Journal of Chemical Theory and Computation
Published
2026-04-01
DOI
https://doi.org/10.1021/acs.jctc.6c00188
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
0.00

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article

Extending Conceptual DFT to Fourth Order: From Quartic Curvature to Third-Order Fukui Response

Christophe Morell, Guillaume Hoffmann, Rémi Grincourt, Henry Chermette et al.
Journal of Chemical Theory and Computation
Advanced Chemical Physics Studies
article

Extending Conceptual DFT to Fourth Order: From Quartic Curvature to Third-Order Fukui Response

Christophe Morell, Guillaume Hoffmann, Rémi Grincourt, Henry Chermette, Olivier Aroule
article en

Abstract

), derived as the third-order response of the electron density, reveals spatially resolved regions of charge-transfer sensitivity. We apply these descriptors to a series of push-pull organic molecules and open-shell systems, demonstrating their ability to highlight differences in internal charge transfer character and electronic delocalization. The results support the use of fourth-order conceptual DFT tools as chemically meaningful indicators of reactivity beyond the harmonic regime.

Journal of Chemical Theory and ComputationVol. 22(7)
Université Claude Bernard Lyon 1 (FR), Centre National de la Recherche Scientifique (FR), Institut des Sciences Analytiques (FR)
Agence Nationale de la Recherche
Affordable and clean energy
Openalex Percentile: Top 25%
Advanced Chemical Physics Studies
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