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Updated: Mar 29, 2026

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets
Vincenzo Barone1, Ivo Cacelli2, Alessandro Ferretti3
1Scuola Normale Superiore , piazza dei Cavalieri 7, I-56126 Pisa, Italy.
Abstract:
A new, fast, and efficient computational protocol for the accurate calculation of singlet-triplet magnetic splittings in organic diradicals is tested and validated. This procedure essentially consists of three steps: the adoption of modified virtual orbitals (MVO) and a mixed variational-perturbational approach (CSPA) are now combined with a third method that exploits the reduction of the configurational space dimensions achieved by fragmentation/localization criteria. This innovative approach is successfully tested on four different substituted m-phenylene bis(tert-butyl) nitroxides, which show paramagnetic behavior, by computing singlet-triplet energy gaps and comparing them with their experimental counterparts.
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