Unexpectedly Strong Magnetic Anisotropy in a Mononuclear Eight-Coordinate Cobalt(II) Complex: a Theoretical Exploration

Abstract

Ab initio methods have been used to explore the unexpectedly strong magnetic anisotropy and the magnetostructural correlations in mononuclear eight-coordinate complex [Co(II)(12-crown-4)2](2+). Our calculations showed that both decreasing α and increasing φ may enhance its magnetic anisotropy, which was rationalized by the qualitative theory proposed by Long and co-workers. Moreover, we deduced that the |D| value of [Co(II)(12-crown-4)2](2+) with α = 52° and φ = 43° is the largest one.