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Radical Bonding: Structure And Stability Of Bis(Phenalenyl) Complexes Of Divalent Metals From Across The Periodic Table, Smaranda Craciun, Kelling J. Donald

Chemistry Faculty Publications

We examine the bonding possibilities of the bis(phenalenyl) MP₂ sandwich complexes of the divalent metals M = Be, Mg, Ca, Sr, Ba, Zn, Cd, and Hg, at the B3LYP level of theory. The outcome is an extraordinarily diverse class of low symmetry bis(phenalenyl)metal complexes in which bonding preferences and binding enthalpies differ dramatically. The lowest energy group 2 metal MP₂ complexes include an intriguing η¹,η³ BeP₂ structure, and bent η⁶,η⁶ systems for M = Ca, Sr, and Ba. The group 12 bis(phenalenyl) complexes are thermodynamically unstable η¹, …