title: Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study.
abstract: A fast and efficient computational protocol, devised for the accurate calculation of singlet-triplet magnetic splittings in organic diradicals, is here applied to several promising organic magnets, recently considered in the literature. The very good agreement with the measured values, obtained for all investigated compounds, suggests that the present approach could successfully flank the experiment in the design of novel magnetic materials. Indeed, some structure-magnetic properties relationships were rationalized thanks to the theoretical soundness of the adopted multireference approach. In particular the different effects of N· and NO· magnetic moieties, as well as the role of lateral aliphatic chains and phenyl pendant substituents, are discussed in detail.
authors.affiliation: Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.affiliation: Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126 Pisa, Italy.
authors.forename: Corentin
authors.initials: C
authors.lastname: Boilleau
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: Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126 Pisa, Italy.|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: Istituto per i Processi Chimico-Fisici (IPCF-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy.
authors.forename: Giacomo
authors.initials: G
authors.lastname: Prampolini