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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 [Mo IV (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 Mo IV to Cu II leads one trigonal-bipyamid coordinated Cu II to be changed to the tetrahedral coordinated Cu I with the light irradiation. The calculated magnetic properties show that the paramagnetic system [Mo IV (CN) 2 (CN-Cu II L) 6 ] 8+ with six isolated spin 1/2 Cu ions is changed to ferromagnetic coupling high-spin system [Mo V (CN) 2 (CN-Cu II L) 5 (CN-Cu I L)] 8+ . These calculations will help to understand photoinduced magnetization phenomenon and provide a clue for the synthesization of new reversible photoinduced magnetic compounds.