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Hydrogen bonds between zwitterions: intermediate between classical and charge-assisted ones. A case study
Yulia V Nelyubina1, Mikhail Yu Antipin, Konstantin A Lyssenko
1A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991 Vavilov Str., 28, Moscow, Russia.
This study analyzed electron density in N-succinopyridine to understand zwitterionic hydrogen bonding. Results show molecular, zwitterionic, and charged species interactions are similar based on H-bonding criteria.
Area of Science:
- Quantum Chemistry
- Crystallography
- Supramolecular Chemistry
Background:
- Hydrogen bonding is crucial in molecular interactions.
- Zwitterionic species exhibit unique charge distributions.
- Understanding electron density is key to characterizing chemical bonds.
Purpose of the Study:
- To investigate the electron density distribution of N-succinopyridine.
- To analyze charge density and energetic aspects of zwitterionic hydrogen bonding.
- To compare H-bonds in different species: molecular, zwitterionic, and charged.
Main Methods:
- Bader's Atoms in Molecules (AIM) theory.
- Detailed investigation of electron density distribution functions.
- Comparative analysis of hydrogen bonds.
Main Results:
- Electron density analysis was performed on N-succinopyridine in crystal and isolated states.
- Charge density and energetic properties of zwitterionic H-bonds were analyzed.
- All investigated H-bonds (molecular, zwitterionic, charged) showed similar characteristics.
Conclusions:
- Zwitterionic hydrogen bonding shares fundamental characteristics with other H-bond types.
- Electron density distribution provides a unified view of H-bonding across different species.
- N-succinopyridine serves as a model for studying these interactions.
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