title: Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study.
abstract: A theoretical study on the singlet triplet energy splitting in a m-phenylene bridged organic diradical has been performed using an original computational protocol developed in our group. The method is based on post Hatree-Fock calculations and has proven to provide accurate results with reasonable computational effort. By virtue of such efficiency, the full PES of both the singlet and triplet states as a function of the two "soft" torsional degrees of freedom at the meta position of the ring has been explored. In agreement with literature findings, we found a pronounced dependence of the sign of the energy gap from the torsional angles. Finally, exploiting the two-dimensional surface, a statistical analysis is carried out at low temperatures and a comparison with available experimental data addressed.
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, I-56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, I-56126 Pisa, Italy.
authors.forename: Corentin
authors.initials: C
authors.lastname: Boilleau
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy.
authors.forename: Ivo
authors.initials: I
authors.lastname: Cacelli
authors.affiliation: Istituto di Chimica dei Composti OrganoMetallici del CNR, Area della Ricerca di Pisa, Via G. Moruzzi 1, I-56122 Pisa, Italy.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Ferretti
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