Hydrogen Bonds and Ionic Forms versus Polymerization of Imidazole at High Pressures
| Autor: | Ashok K. Verma, Surinder M. Sharma, Bharat Bhooshan Sharma, S. Thomas, Chitra Murli |
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| Rok vydání: | 2014 |
| Předmět: |
Ions
Chemistry Hydrogen bond Intermolecular force Imidazoles Cationic polymerization Ionic bonding Hydrogen Bonding Spectrum Analysis Raman Polymerization Surfaces Coatings and Films chemistry.chemical_compound symbols.namesake Crystallography Computational chemistry Ab initio quantum chemistry methods Pressure Materials Chemistry symbols Quantum Theory Imidazole Physical and Theoretical Chemistry Raman spectroscopy |
| Zdroj: | The Journal of Physical Chemistry B. 119:372-378 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/jp510688c |
| Popis: | Imidazole (C3H4N2) is an important biomaterial for material research and applications. Our high-pressure Raman spectroscopic investigations combined with ab initio calculations on crystalline imidazole suggest that C-H---X (X = N, π) and N-H---N intermolecular hydrogen bonding interactions largely influence the nature of its structural and polymeric transformations under pressure. At pressures around ∼10 GPa, the reduction in the N---N distances close to the symmetrization limit and the emergence of the spectral features of the cationic form indicate the onset of proton disorder. The pressure-induced strengthening of the "blue-shifting hydrogen bonds" C-H---X (X = N, π) in this compound is revealed by the Raman spectra and the ab initio calculations. No polymer phase was retrieved on release from the highest pressure of 20 GPa in this study. |
| Databáze: | OpenAIRE |
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