Substituent-modulated adaptive aromaticity in NHC-pyrrolyl cations: a combined DFT and machine learning study
Abstract
aromaticity. Our findings highlight the pivotal role of substituents in regulating two-state aromaticity in heterocyclic systems, laying a solid theoretical foundation for advanced applications in molecular electronics and materials science.
Fields of Study & Subjects
N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Synthesis and Properties of Aromatic Compounds
Machine Learning in Materials Science
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 23
- Pages
- 14244–14254
- Publication date
- 1 January 2026
- Language
- EN