Probing the longest λ max of azo compounds in near infrared absorption via integrating protonation, antiaromaticity and substituents: a combined DFT and machine learning study
Abstract
Theoretical calculations demonstrate that the λ max of the S 0 → S 1 (ππ*) transitions of singly and doubly protonated heteroaryl azo switches is significantly red-shifted and the longest λ max can be achieved by tuning antiaromaticity and substituents.
Fields of Study & Subjects
Photochromic and Fluorescence Chemistry
Radical Photochemical Reactions
Click Chemistry and Applications
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 6
- Pages
- 4152–4164
- Publication date
- 1 January 2026
- Language
- EN