Influence of a Polar Near-Neighbor on Incipient Proton Transfer in a Strongly Hydrogen Bonded Complex

Keyphrases

• Proton Transfer 100%
• Nearest Neighbor 100%
• Hydrogen-bonded Complexes 100%
• Internal Rotation 75%
• Ab Initio Calculations 50%
• Trimer 50%
• Hydrogen Bond Lengths 50%
• Gas Phase 25%
• Microsolvation 25%
• Rotational Spectroscopy 25%
• Potential Barrier 25%
• Ring Opening 25%
• Energy Calculation 25%
• Binding Energy 25%
• Additional Energy 25%
• Six-membered 25%
• Experimental Structure 25%
• Basis Set Superposition Error 25%
• Geometry Optimization 25%
• Low-frequency Vibration 25%
• Molecular Frame 25%
• Transfer Parameters 25%
• Scheiner 25%
• Hydrogen-bonded Systems 25%
• Counterpoise 25%
• HF Molecule 25%
• Hydrogen Bonds (H-bonds) 25%
• Aug-cc-pVTZ 25%
• Linear Hydrogen Bond 25%

Engineering

• Hydrogen Bond Length 100%
• Nearest Neighbor 100%
• Mols 50%
• Gas-Phase 50%
• Good Agreement 50%
• Rotational 50%
• Significant Change 50%
• Superposition 50%
• Monomer Unit 50%
• Binding Energy 50%
• Geometry Optimization 50%
• Low Frequency Vibration 50%

Chemistry

• Proton Transfer 100%
• Hydrogen Bonding 100%
• Internal Rotation 75%
• Ammonia 50%
• Bond Length 50%
• Ab Initio Calculation 50%
• dimer 50%
• Rotational Spectroscopy 25%
• Møller-Plesset Perturbation Theory 25%
• Ring Opening Reaction 25%
• Point Group C3v 25%
• Potential Barrier 25%
• Monomer 25%
• Binding Energy 25%
• Complex Formation 25%