title: 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.
authors.affiliation: Jiangsu Key Laboratory for NSLSCS, School of Physical Science and Technology, Nanjing Normal University , Nanjing 210023, P. R. China.
authors.forename: Jin-Mei
authors.initials: JM
authors.lastname: Wei
authors.forename: Yi-Quan
authors.initials: YQ
authors.lastname: Zhang