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.

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets

CACELLI, IVO;
2011-01-01

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.
2011
Barone, V; Cacelli, Ivo; Ferretti, A; Monti, S; Prampolini, G.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/146105
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