Insights on the photomagnetism in copper octacyanomolybdates†
Abstract
High level ab initio calculations on the photoinduced high-spin molecule [Mo(CN)2(CN–Cu(tris(2-aminoethyl)amine)6]8+ are reported. The calculations indicate that the mechanism of the photoinduced transformation from a paramagnetic to a ferromagnetic state involves a local Mo d–d transition followed by the deformation of the coordination sphere from dodecahedron to square antiprism. Subsequently, Mo loses a