Estimating the energy of intramolecular bifurcated (three-centered) hydrogen bond by X-ray, IR and ¹H NMR spectroscopy, and QTAIM calculations

Keyphrases

• X-ray 100%
• Hydrogen Bonds (H-bonds) 100%
• 1H NMR Spectroscopy 100%
• Quantum Theory of Atoms in Molecules (QTAIM) 100%
• Three-center Hydrogen Bond 100%
• Irm-NMR 100%
• Pyrrole 20%
• Disubstituted 20%
• 2-substituted 20%
• Substituted Pyrroles 20%
• Proton 10%
• NMR Spectroscopy 10%
• Chemical Shift 10%
• Electron Density 10%
• X-ray Diffraction Data 10%
• Spectral Parameter 10%
• Weak Parts 10%
• Additivity 10%
• Quantum Chemical Calculations 10%
• Topological Parameters 10%
• Vibration Frequency 10%
• Potential Energy Density 10%
• Weak Hydrogen Bonds 10%
• Hydrogen Bond Energy 10%
• V-parameter 10%
• Energy Descriptor 10%

Chemistry

• Hydrogen Bonding 100%
• 1H NMR Spectroscopy 100%
• Quantum Theory 100%
• Pyrrole 25%
• NMR Spectroscopy 6%
• Electron Density 6%
• X-Ray Diffraction 6%
• Chemical Shift 6%
• Potential Energy 6%
• Bond Energy 6%
• Quantum Chemical Calculations 6%

Material Science

• Nuclear Magnetic Resonance Spectroscopy 100%
• Hydrogen Bonding 100%
• Energy Density 6%
• X-Ray Diffraction 6%
• Carrier Concentration 6%