A molecular roundabout: triple cyclically arranged hydrogen bonds in light of experiment and theory
| Autor: | Aneta Jezierska, Paweł Lipkowski, Jarosław J. Panek, Łukasz Hetmańczyk, Andrzej Pawlukojć, Agnieszka Kwocz, Aleksander Filarowski, Andrzej Kochel |
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| Rok vydání: | 2018 |
| Předmět: |
Steric effects
Car–Parrinello molecular dynamics Hydrogen 010405 organic chemistry Hydrogen bond Aryl chemistry.chemical_element General Chemistry 010402 general chemistry 01 natural sciences Catalysis 0104 chemical sciences Molecular dynamics Crystallography chemistry.chemical_compound symbols.namesake chemistry Materials Chemistry symbols Density functional theory Raman spectroscopy |
| Zdroj: | New Journal of Chemistry. 42:19467-19477 |
| ISSN: | 1369-9261 1144-0546 |
| Popis: | The paper dwells on the synthesis and diverse studies of cyclically arranged hydrogen bridges in tris-hydroxy aryl Schiff bases. Experimental (IINS, IR, Raman and X-ray) and theoretical (CPMD, DFPT and DFT) studies of tris-hydroxy aryl Schiff bases have been performed in the solid state. This is the pioneer spectroscopic investigation of mutual interactions between hydrogen bridges in a cyclic arrangement. The spectroscopic studies have been carried out by IR, Raman and IINS experimental methods and supported by density functional theory (DFT), plane-wave periodic theory (DFPT) and Car–Parrinello Molecular Dynamics (CPMD) calculations. A study of the impact of steric squeezing on the strength of hydrogen bonds is presented. The remarkable dynamics of the bridged protons in the studied Short Strong Hydrogen Bond (SSHB) has been investigated on the basis of first-principles CPMD calculations. The fundamental investigations of the hydrogen bridge vibrations have been accomplished on the basis of isotopic substitutions (NH → ND and OH → OD) and vibrational Potential Energy Distribution (PED) analysis. |
| Databáze: | OpenAIRE |
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