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.
Authors
- Christophe Morell (ORCID: https://orcid.org/0000-0002-6321-8723)
- Guillaume Hoffmann (ORCID: https://orcid.org/0000-0003-1851-5451)
- Rémi Grincourt
- Henry Chermette
- Olivier Aroule
Institutions
- Université Claude Bernard Lyon 1 (FR)
- Centre National de la Recherche Scientifique (FR)
- Institut des Sciences Analytiques (FR)
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
Funders
- Agence Nationale de la Recherche