Decomposition of Molecular Charge and Spin Transfer Global Indexes into Atomic Group Contributions
) are characterized and compared, highlighting their distinct features, the role of ST on CT when both transfers are possible, and the resulting effects on electron and spin delocalizations.
Authors
- Christine Frayret (ORCID: https://orcid.org/0000-0003-1732-1591)
- Carlo Edoardo Gatti
- Yann Danten
Institutions
- Centre National de la Recherche Scientifique (FR)
- Institut des Sciences Moléculaires (FR)
- Brera Academy (IT)
- Laboratoire de Réactivité et Chimie des Solides (FR)
- Institute of Molecular Science and Technologies (IT)
- Université de Picardie Jules Verne (FR)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-04-03
- DOI
- https://doi.org/10.1021/acs.jctc.5c02145
- Primary Topic
- Magnetism in coordination complexes
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Centre National de la Recherche Scientifique