Planar pentacoordinate carbon atoms embedded in a metallocene framework

Abstract

Viable planar pentacoordinate carbon (ppC) systems with a ppC bonded to a transition metal and embedded in a metallocene framework are reported. Our detailed global minima search shows that CAl₄MX₂ (M = Zr and Hf; X = F–I and C₅H₅) clusters with ppCs are appropriate candidates for experimental realization in the gas phase. The fulfillment of the 18 electron rule and electron delocalization is found to be crucial for the stabilization of these ppC arrangements.