A unique coplanar multi-center bonding network in doubly acetylide-bridged binuclear zirconocene complexes: A density functional theory study

A unique π-conjugative six-center-six-electron bonding network was revealed in the doubly acetylide-bridged binuclear group 4 metallocene complexes. The coplanar multi-center bonding interaction between the metal centers and acetylide ligands not only significantly stabilizes the doubly acetylide-bridged complexes but also lowers the isomerization barrier.