It has been a great week for publications! Ben’s paper was recently accepted, and just appeared earlier today on the MSDE (Molecular Systems Design & Engineering) website! This study, entitled “Tipping the polaron–bipolaron balance: concentration and spin effects in doped oligo(aniline)s observed by UV-vis-NIR and TD DFT” is an invited contribution to the special themed collection “Soft Materials Nanoarchitectonics”.
We describe a robust computational protocol for modelling the molecular geometries, electronic structures and absorption spectra of oligomers of the widely-used and versatile conducting polymer, poly(aniline). By comparing experimental UV-vis-NIR and EPR spectra with TD-DFT simulations, we discovered it is possible to switch reversibly between diamagnetic and paramagnetic forms (bipolaronic and polaronic states) of oligo(aniline)s in solution simply by adjusting dopant concentrations – a finding which could reinvigorate research into conduction mechanisms in poly(aniline) and related materials, as well as allowing control of material properties and functionality.