Exploring Ultrashort Hydrogen-Hydrogen Nonbonded Contacts in Constrained Molecular Cavities

Keyphrases

• Ultrashort 100%
• Molecular Cavity 100%
• Non-bonded Contacts 100%
• Macrocycles 66%
• Density Functional Theory 33%
• Group by 33%
• SiGe 33%
• Room Temperature 33%
• Transition State 33%
• H Atoms 33%
• Noncovalent Interactions 33%
• Method Analysis 33%
• Phenyl Group 33%
• Thermodynamic Stability 33%
• Natural Orbitals for Chemical Valence 33%
• Relaxed Force Constants 33%
• Quantum Theory of Atoms in Molecules (QTAIM) 33%
• Wiberg Bond Index 33%
• Ab Initio Molecular Dynamics Simulation 33%
• Molecular Motif 33%

Chemistry

• Macrocycle 100%
• Hydrogen 100%
• Ambient Reaction Temperature 50%
• Force Constant 50%
• Transition State 50%
• Phenyl Group 50%
• Quantum Theory 50%
• Density Functional Theory 50%
• Molecular Dynamics Simulation 50%