5 years ago

Pressure-Induced Reversible Amorphization in Hydrogen-Bonded Crystalline Phenyl Carbamate Form-I

Pressure-Induced Reversible Amorphization in Hydrogen-Bonded Crystalline Phenyl Carbamate Form-I
Dongyang Xi, Tingting Yan, Xufeng Fan, Zhenning Ma, Yang Li
We characterized the high-pressure response of hydrogen-bonded crystalline phenyl carbamate (C7H7NO2, PC) form-I through in situ synchrotron X-ray diffraction (XRD) and Raman spectroscopy in a diamond anvil cell (DAC) under pressures of up to ∼13 GPa at room temperature. No evidence for the polymorphic transformation of crystalline PC form-I crystal to form-II was observed under high pressure. The evolution of the XRD patterns and Raman spectra indicated that crystalline PC form-I underwent reversible pressure-induced amorphization (PIA) at 12.7 GPa. Ab initio calculations were performed to account for the changes in molecular arrangements and hydrogen-bonded networks in PC form-I under pressure. Hirshfeld surfaces and fingerprint plots were utilized to directly compare the variations in packing patterns and intermolecular interactions. On the basis of the experimental and calculated results, we proposed that PIA in crystalline PC form-I is driven by the competition between close packing and long-range order. This competition is accompanied by hydrogen-bond collapse.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b06505

DOI: 10.1021/acs.jpcc.7b06505

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