We present a computational study of a novel doubly responsive molecular framework for electrochromic applications. Colors may be chosen by reductive or oxidative conditions. The molecules were studied using DFT at the CAM-B3LYP/6-31+G(d) level. We report spectra, ionization potentials, 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 with either reduction or oxidation. Optimizations in a search space spanning 10<sup>12</sup> molecules were executed for synthetically viable candidates with large spectral contrast using a variant of expected improvement optimization in an adaptive Gaussian process approximation as well as surrogate-free local search methodologies.

Designed optically multiadaptive materials

2019 Fall National Meeting

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