A Modular Framework for 3-Way Electrochromic Switches

Report No. ARL-TR-8141
Authors: Jennifer M Elward and B Christopher Rinderspacher
Date/Pages: September 2017; 44 pages
Abstract: We present a computational study of a novel molecular framework using an allylic bridge for electrochromic applications. The molecules were studied using density functional theory (DFT) at the CAM-B3LYP/6-31+G(d) level. We report spectra, (hyper)polarizabilities, and deprotonation energies. 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.
Distribution: Approved for public release
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Last Update / Reviewed: September 1, 2017