Effect of high pressure on the typical 2D hydrogen-bonded crystal Azodicarbonamide (cas 123-77-3)

Add time:09/24/2019    Source:sciencedirect.com

We have performed in situ Raman scattering and synchrotron angle-dispersive X-ray diffraction (ADXRD) investigations to explore high-pressure behaviors of azodicarbonamide (C2N4O2H4, ADC) to 21.6 and 23.8 GPa, respectively. ADC exhibits the representative two-dimensional (2D) hydrogen-bonded networks, and is the most hugely used foaming agent in industry both under ambient and high pressures. Careful identification of external modes and indexation of Bragg diffraction peaks under different pressures demonstrate ADC crystal remains the P21/c symmetry in this study. The bulk modulus (B0) and its pressure derivative (B0’) are determined to be 13.2(7) GPa and 8.2(2) by fitting the isothermal third Vinet equation of state (EOS). The conformation change of ADC molecule has been observed at 12.7 GPa. And this is evidenced by the splitting of skeleton atoms vibrations and the discontinuous evolutions with respect to hydrogen bond donor (NH) vibrations. First principle calculation reveals the observed confirmation change arises from the discontinuous variation of the torsion angel between H2NC=O and CN=NC skeleton groups. Hirshfeld surface analysis indicates that the extensive hydrogen bonds within 2D networks dominate the intermolecular close contacts even under high pressures. The intermolecular interaction energy calculation also implies that the energy between neighboring molecules in the 2D layer dominates the networks stability, whereas the energy between neighboring molecules in the second nearest adjacent layer is the primary factor for crystal instability. The cooperativity of the molecular flexibility and directional hydrogen bonds is responsible for structural stability under high pressures.

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