the Computational Design of Oligomers for use in High Constrast Black Electrochromic Polymers
Abstract
During this grant period, we have published four manuscripts one purely theoretical and three which were a collaboration withthe Reynolds group. One of our biggest accomplishments was the development of the first reported colorimetric model at the DFT level. We were also able to use this model in order to identify the aryl group combinations which were likely responsible for the peaks in the yellow-black polymer discussed in the previously manuscript with Reynolds. Additionally, within this timeframe we have performed hundreds of DFT/TDDFT computations on a variety of oligomers in effort to gain further insight into structure property relationships which provide us with design rules for future oligomer and polymer systems. In one of these studies we found that meta and para substituted benzene rings coupled with alkyl or thioalkyl side-chains provide the best ring strain stabilization which is necessary for anodically coloring electrochromes (ACEs). As a consequence of this study, we worked with the Reynolds group and identified a set of high gap ACEs where the electron-donating or withdrawing nature of the substituent resulted in a color change for the radical cation. Additionally, we published a paper with the Reynolds group detailing an all donor set of terpolymers which may be combined together to generate a color palette which covers a significant amount of color space while maintaining low oxidation potentials, high contrast, and long-lasting optical memory.Finally, one of our last studies involved a symmetry approach to the number of allowable excited states and thereby the color.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 12, 2019
- Accession Number
- AD1097143
Entities
People
- Aimée L. Tomlinson
Organizations
- University of North Georgia