Tetradecker transition metal complexes containing double planar hexacoordinate carbons and double planar heptacoordinate borons

A theoretical investigation on tetradecker transition metal complexes of Cp-Fe-CB6-Fe-CB6-Fe-Cp (1) containing double planar hexacoordinate carbons and Cp-Fe-BB7-Fe-BB7-Fe-Cp (2) containing double planar heptcoordinate borons has been performed in this work at density functional theory level. CpFe]+ monocations prove to effectively stabilize these unusual complexes, which are mainly maintained by effective d-pi coordination interactions between the partially filled Fe 3d orbitals and the delocalized pi molecular orbitals (MOs) of the four planar deckerlike ligands. The results obtained in these model computations expand the domain of ferrocene chemistry and could provide a new approach for synthesizing planar hyper-coordinate carbons and borons in transition metal complexes.