Planar wheel-type M (c) BnHn2-/-/0 clusters (M = Cr, Mn and Fe for dianion, anion and neutral, respectively; n=6 and 7)

摘要

We adopted a new "electronic" strategy that is adding two electrons into the d(z2) orbital of the central M atom to form a lone pair, which is in contrast to the Hoffmann's "electronic" strategy that is delocalizing the lone pair on the center atom, to turn the bowl-type MBnHn0/+ (M=Cr and Mn; n = 6 and 7) clusters into planar wheel-type M (c) BnHn2-/- clusters. Their isoelectronic neutral clusters, Fe (c) B6H6 and Fe (c) B7H7, also possess planar wheel-type structures. The large binding energy, vertical ionization potential, and vertical electron affinity indicate that the planar wheel-type M (c) BnHn2-/- clusters are chemically stable. This study may open up a new area in coordination chemistry for planar hexa-and hepta-coordinate transition metal and we expect further experimental explorations of synthesis and potential applications.