Chemical Physics Letters, Vol.689, 56-61, 2017
The phase stability of terephthalic acid under high pressure
Terephthalic acid has been investigated by Raman spectroscopy up to 15 GPa. According to ab initio calculations, it can be speculated that both of pi-pi stacking interactions between molecules and the symmetry of hydrogen bonds are enhanced with gradually increasing pressure. Furthermore, we use the Hirshfeld surface to map the pi-pi stacking interaction in the TPA molecule at high pressure. The Raman spectra and ab initio calculation results indicate that the phase stability of TPA is related to the one-dimensional hydrogen bond network and inter-chain aromatic pi-pi stacking interaction. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:Terephthalic acid;Hydrogen bond;pi-pi interactions;Raman spectroscopy;Ab initio calculations;Lattice parameters