AI Article Synopsis
- Benzyl azide was analyzed using high-pressure Raman scattering spectroscopy and X-ray diffraction to study its vibrational properties and structure changes.
- The study found that at 0.67 GPa, benzyl azide experiences a conformational shift due to the rotation of its methylene and azide groups, with pressure affecting the bending mode frequency of CH2.
- A phase transition from liquid to solid was observed at 2.7 GPa, and by 25.6 GPa, the azide group's vibrations vanished, suggesting that organic azides decompose at a lower pressure than inorganic azides.
Article Abstract
Benzyl azide was investigated by high-pressure Raman scattering spectroscopy and X-ray diffraction technologies. A complete vibrational analysis of benzyl azide was performed by combining the experimental measurements and theoretical calculations using DFT-based scaled quantum chemical approach. The high-pressure Raman spectra and calculation results indicate that benzyl azide underwent a conformational change at 0.67 GPa accompanied by rotation of methylene group and azide group. The frequency of the CH2 bending mode decreases with increasing pressure due to the increase of the C-H···π interactions, which is similar to the role of the hydrogen bond. A liquid to solid phase transition occurred at 2.7 GPa, which was confirmed by the X-ray diffraction measurements. As the pressure reached 25.6 GPa, all the azide group vibrations vanished, indicating that the decomposition pressure of the molecular azide groups in organic azides is lower than that of the azide ions in inorganic azides.
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