title: Designing the Redox-Driven Switching of Ferro- to Antiferromagnetic Couplings in Organic Diradicals.
abstract: Switching of the magnetic exchange coupling from ferro- to antiferromagnetic or vice versa in a single molecule is an appealing but rarely occurring phenomenon in molecular magnetism. Here, we report this for an unprecedented pure organic system, computationally designed by tailoring a conformationally restricted, known nitroxide-diradical (Rajca et al. J. Am. Chem. Soc. 2007, 129, 10159). This ferro- to antiferromagnetic coupling switching of an "m-phenylene" based diradical is governed by a stereoelectronic effect and controlled by a redox-driven chemical reaction.
authors.affiliation: Department of Physics and Astronomy, Uppsala University , Box 516, S-751 20 Uppsala, Sweden.
authors.forename: Md Ehesan
authors.initials: ME
authors.lastname: Ali
authors.affiliation: Center for Theoretical Chemistry, Ruhr-Universität Bochum , D-44801 Bochum, Germany.
authors.forename: Volker
authors.initials: V
authors.lastname: Staemmler
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona , C/Martí i Franquès 1, E-08028 Barcelona, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas
authors.affiliation: Department of Physics and Astronomy, Uppsala University , Box 516, S-751 20 Uppsala, Sweden.
authors.forename: Peter M
authors.initials: PM
authors.lastname: Oppeneer