Multi-Site CO2 Fixation in Triazolates: Cooperative O,N Binding Enhanced by Solvation and Counter-Ion Effects

Key Points

• This research aims to explore the cooperative binding of nitrogen and oxygen in triazolates for effective CO2 capture.
• Examined the cooperative interaction of nitrogen and oxygen centers in triazolates.
• Analyzed effects of solvation and counter-ions on CO2 fixation efficiency.
• Utilized experimental and computational approaches to study binding mechanisms.
• Found that solvation effects significantly enhance cooperative O,N binding.
• Demonstrated improved CO2 capture efficiency compared to traditional methods with aromatic heterocycles.