Bonding, energetic, electronic delocalization and optical properties of MCp3 complexes, where M = Sc, Y, La, Ac, Lu, Ce, Yb and Th

In this work we evaluated the bonding nature and electronic properties of a series of metal-cyclopentadienyl MCp3 complexes. The Morokuma–Ziegler analysis show a covalent character increase of the metal–ligand bond in the following order: transition-metals > actinide > lanthanide containing molecules. NBO and frequency analysis shows a similar behavior. TD-DFT calculation shows a red shift for the a ″ → a ′ transition, which is common to all the complexes. The NICSzz values and ELF analysis show a ring electron delocalization change due to a combined effect between the more external metal orbitals ‘nd’ and the interaction with the hydrogens of the neighboring ring.