Host–guest interaction of NO and NO + species with calixerenes: dissecting the impact of conformational and confinement effects

Key Points

• The research aims to explore how conformation variation and steric effects influence non-covalent interactions in the NO-bound calixarene system.
• Systematic investigation of host-guest complexes
• Evaluation of energetics and non-covalent interactions
• Analysis of conformational changes
• Consideration of steric effects
• Variation in energetics linked to conformational changes
• Non-covalent interactions affected by steric factors
• Insights into binding mechanisms of NO and NO+ with calixarenes