Computational Analysis of Electron-Donating and Withdrawing Effects on Asymmetric Viologens for Enhanced Electrochromic Performance.

ABSTRACT: Viologens are promising candidates for next-generation electrochromic devices due to their reversible color changes, low operating voltages, and structural tunability. However, their practical performance is often constrained by limited color range, stability issues, and poor charge delocalization. In this study, we present a detailed density functional theory (DFT) and time-dependent DFT (TD-DFT) investigation of asymmetric viologens based on the Benzyl-4,4'-dipyridyl-R (BnV-R) framework. A series of electron-donating and electron-withdrawing substituents (CN, COOH, PO₃H₂, CH₃, OH, NH₂) were introduced via either benzyl or phenyl linkers. Geometry optimizations for neutral, radical cationic, and dicationic states were performed at the CAM-B3LYP/

SUBMITTER: Nuroldayeva G 

PROVIDER: S-EPMC12564689 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature