We present a computational study of a novel molecular framework using an allylic bridge for electrochromic applications. The molecules were studied using DFT at the CAM-B3LYP/6-31+G(d) level. We report spectra of neutral cationic and anionic species as well as (hyper)polarizabilities, deprotonation energies, ionization potentials and electon affinities. Large spectral shifts are predicted spanning the visible spectral window. Both transparent-to-colored and colored-to-colored transitions are predicted to be feasible. High polarizabilities indicate further tunability through environmental factors.

Modular allyl framework for electrochromic switches

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.