Dynamical effects on the magnetic properties of dithiazolyl bistable materials

Vela, S.*; Deumal, M.*; Shiga, Motoyuki   ; Novoa, J.*; Ribas-Arino, J.*

The magnetic properties of molecule-based magnets are commonly rationalized by considering only a single nuclear configuration of the system under study, usually X-ray crystal structure. Here, by means of a computational study in which the results obtained using such a static approach and those obtained by explicitly accounting for thermal fluctuations are compared, we uncover that the serious limitations of the static perspective when dealing with magnetic crystals whose radicals undergo wide-amplitude motions. As a proof of concept, these limitations are illustrated for magnetically bistable 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA) material. The discovery that a single X-ray structure is not adequate enough to interpret the magnetic properties of TTTA is also expected to be decisive in other organic magnets with dominant exchange interactions propagating through labile networks.