Electrochromic materials possess the ability to change color upon electromagnetic absorption; however, the color range is still limited as well as the ability for complete transitivity upon oxidation.  In collaboration with the Reynolds group, here we seek to develop a Density Functional Theory (DFT) model for their cyan, magenta, and yellow (CMY) color standards.  In so doing, we hope to elucidate geometric trends as these systems are oxidized to their polaronic and bipolaronic forms.  Also, we wish to use Time Dependent DFT (TDDFT) to gain insight on excited state configurations which lead to the generation of the computational UV-Vis spectra. The success of our study will be given through both UV-Vis and color comparisons to the experimental data provided by the Reynolds group.<br/>

Elucidation of electrochromic materials utilizing TDDFT

253rd National Meeting (2017)

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