A Modular Framework for 3 Way Electrochromic Switches
Technical Report,01 Oct 2016,31 Mar 2017
US Army Research Laboratory Aberdeen Proving Ground United States
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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-B3LYP6-31 Gd level. We report spectra,hyperpolarizabilities, 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.
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