Modeling electrochromic poly-dioxythiophene-containing materials through TDDFT
Abstract
Here we report the first colormetric model using mPW1PBE/cc-PVDZ with CPCM to predict the chemical properties of three electrochromic polymers in which the largest UV-Vis absolute peak maximum difference when compared to experiment was 14 nm.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2017
- Source ID
- 10.1039/c7cp04130f
Entities
People
- A. R. Green
- Aimée L. Tomlinson
- D. L. Wheeler
- L. E. Rainwater
Organizations
- Air Force Office of Scientific Research
- Boston University
- United States Army
- Yusuf Hamied Department of Chemistry