Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach

Keyphrases

• Computational Approach 100%
• Arenes 100%
• Heterocalixarene 100%
• Anion Recognition 100%
• Metal Complexes 50%
• Physical Factors 50%
• Molecular Orbital Theory 50%
• Electron-withdrawing Group 50%
• Chloride Ion 50%
• Noncovalent Interactions 50%
• Electrostatic Potential 50%
• Kohn-Sham 50%
• Energy Decomposition Analysis 50%
• Calixarene 50%
• Canonical Energy 50%
• Cation Affinity 50%
• Triazine Unit 50%
• Triazine Ring 50%
• Dispersion-corrected DFT 50%
• Host-guest Interaction 50%
• Host Molecules 50%
• Anion Sensing 50%

Chemistry

• Triazine 100%
• Ab Initio Calculation 50%
• Chloride Ion 50%
• Electrostatic Potential 50%
• Calixarene 50%
• Density Functional Theory 50%
• Host-Guest Interaction 50%