Cylindrical aromaticity in ferrocene and its analogues

Abstract

The aromatic character of ferrocene has been extensively investigated since its discovery. In this work the aromaticity of ferrocene and its analogues was rationalized by the hollow cylinder model. Solving the Schrödinger equation for a particle in the hollow cylinder model gives eigenfunctions which can be classified based on their nodal characteristics. It was found that the molecular orbitals of the studied molecules follow the nodal properties of the eigenvectors of the simple cylinder model. Magnetically induced current densities were calculated using the CTOCD-DZ method at the B3LYP/LANL2DZ level of theory for each molecular orbital subgroup. It was found that populations of the orbital subgroups follow the Hückel 4n+2 rule.