Conformational effects on the magnetic properties of an organic diradical: A computational study

TitleConformational effects on the magnetic properties of an organic diradical: A computational study
Publication TypeJournal Article
Year of Publication2013
AuthorsBarone, V, Boilleau, C, Cacelli, I, Ferretti, A, Prampolini, G
JournalJournal of Chemical Theory and Computation
Volume9
Pagination1958–1963
ISSN15499618 (ISSN)
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. © 2013 American Chemical Society.

DOI10.1021/ct400020x