title: Towards the tailored design of benzotriazinyl-based organic radicals displaying a spin transition.
abstract: The mechanism of the phase transition of 1-phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl (1), the first reported triazinyl radical to present such a feature, is unveiled. In so doing, we identify the key ingredients that are crucial to enable the phase transition in this family of radicals, and how those can be exploited by a rational design of the spin-carrying units.
authors.affiliation: Departament de Química Física and IQTCUB, Facultat de Química, Universitat de Barcelona, Av. Diagonal 645, 08028-Barcelona, Spain. sergi.vela@gmail.com.
authors.forename: M
authors.initials: M
authors.lastname: Fumanal
authors.affiliation: Departament de Química Física and IQTCUB, Facultat de Química, Universitat de Barcelona, Av. Diagonal 645, 08028-Barcelona, Spain. sergi.vela@gmail.com and Laboratoire de Chimie Quantique, Institut de Chimie UMR 7177, Université de Strasbourg, Strasbourg, France.
authors.forename: S
authors.initials: S
authors.lastname: Vela
authors.affiliation: Departament de Química Física and IQTCUB, Facultat de Química, Universitat de Barcelona, Av. Diagonal 645, 08028-Barcelona, Spain. sergi.vela@gmail.com.
authors.forename: J J
authors.initials: JJ
authors.lastname: Novoa
authors.affiliation: Departament de Química Física and IQTCUB, Facultat de Química, Universitat de Barcelona, Av. Diagonal 645, 08028-Barcelona, Spain. sergi.vela@gmail.com.
authors.forename: J
authors.initials: J
authors.lastname: Ribas-Arino