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.

Well done Ben, Shao, Steph, and collaborators Dave, Patrice and Natalie!