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 Cun(II) to be changed to the tetrahedral coordinated Cut with the light irradiation. The calculated magnetic properties show that the paramagnetic system [Mo-IV(CN)(2)(CN-CuL)(6)](8+) with six isolated spin 1/2 Cu ions is changed to ferromagnetic coupling high-spin system [Mo-v(CN)(2)(CN-CuL)(5)(CN-(CuL)-L-1)](8+). These calculations will help to understand photoinduced magnetization phenomenon and provide a clue for the synthesization of new reversible photoinduced magnetic compounds. (c) 2006 Elsevier Ltd. All rights reserved.