Theoretical study on photoinduced magnetization process: Possible meta-stable molecular structure for a photomagnetic high-spin molecule [MoIV(CN)2(CN-CuL)6]8+

An intermediate in photoinduced magnetization process for the photomagnetic high-spin molecule [MoIV(CN)2(CN-CuL)6]8+ is studied with quantum chemistry calculations of the density functional theory and the ab initio multireference configuration interaction methods. It is found that the intramolecular electronic transfer from MoIV to CuII leads one trigonal-bipyamid coordinated CuII to be changed to the tetrahedral coordinated CuI with the light irradiation. The calculated magnetic properties show that the paramagnetic system [MoIV(CN)2(CN-CuIIL)6]8+ with six isolated spin 1/2 Cu ions is changed to ferromagnetic coupling high-spin system [MoV(CN)2(CN-CuIIL)5(CN-CuIL)]8+. These calculations will help to understand photoinduced magnetization phenomenon and provide a clue for the synthesization of new reversible photoinduced magnetic compounds.

Graphical abstractThe local structure and magnetic exchange properties of the possible intermediate in photoinduced magnetization process for the photomagnetic high-spin molecule [MoIV(CN)2(CN-CuL)6]8+ are studied by theoretical calculationsFigure optionsDownload full-size imageDownload as PowerPoint slide