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Updated: Jun 20, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken
Vincenzo Barone1, Ivo Cacelli, Paola Cimino
1Scuola Normale Superiore, Piazza dei Cavalieri, I-56126 Pisa, Italy. vincenzo.barone@sns.it
Abstract:
In the present paper we report the key results of a comprehensive computational study aimed at investigating the dependence of the singlet-triplet energy gap in phenyl-bridged bis-nitroxide diradicals, on the basis set and on soft structural parameters like torsion and pyramidalization. We have compared the BS-DFT technique with the post-Hartree-Fock DDCI2 multireference approach. With this latter method we have also studied the different role that sigma and pi core and virtual orbitals have in the resulting singlet-triplet energy gap.The results obtained represent one step forward in the definition of a protocol for an efficient and reliable computation of spin-spin coupling in diradical systems.
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