And now Ben’s paper – accepted and published online!

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!

Ben’s paper accepted for CEJ!

Ben’s paper was very recently accepted by Chemistry – A European Journal as a very important paper!  This investigation, done in collaboration with Natalie Fey (Bristol), Patrice Rannou (Grenoble, France, and long-standing collaborator) and Tomasz Marszalek and Wojciech Pisula (Mainz, Germany and Lodz, Poland).

3armstar

Here we show that a redox-active star-shaped oligo(aniline) provides an opportunity to explore and model the intricate optoelectronic properties of a seemingly simple molecule, using a combination of experimental and modelling investigations.  Congrats to all involved!