Towards Molecular Wires: A Density Functional Theory Study of Metallocenes

Abstract

Organometallic sandwich complexes, also known as metallocenes, are some of the most instantly recognizable motifs in chemistry. In particular, triple-decker sandwiches are attractive because of their potential use in molecular electronics. We are using density functional theory to model the physical and electronic structure of a series of synthetically accessible metallocenes. This study benchmarks the most appropriate density functional for the compounds in question by comparing vertical and adiabatic ionization energies to experimental ionization energies for ferrocene and ruthenocene, two well-known metallocenes. Going forward, the density functional that best models these systems will be used to examine how their properties change with different substituents, with the intention of finding a structure with electronic properties suitable for molecular wires.