title: An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets.
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.
authors.affiliation: Scuola Normale Superiore , piazza dei Cavalieri 7, I-56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa , via Risorgimento 35, I-56126 Pisa, Italy.
authors.forename: Ivo
authors.initials: I
authors.lastname: Cacelli
authors.affiliation: Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR) , Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Ferretti
authors.affiliation: Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR) , Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy.
authors.forename: Susanna
authors.initials: S
authors.lastname: Monti
authors.affiliation: Scuola Normale Superiore , piazza dei Cavalieri 7, I-56126 Pisa, Italy.
authors.forename: Giacomo
authors.initials: G
authors.lastname: Prampolini