Helical model of compression and thermal expansion

Abstract

AbstractA negative linear temperature expansion and a negative linear compressibility were observed for imidazolium benzoate salt. Its strongly anisotropic strain induced by the temperature and pressure changes has been explained by the mechanism of H-bonded helices deformed in the structure. X-ray diffraction and vibrational spectroscopy were used to analyze interactions in the crystal. The Quantum Theory of Atoms in Molecules (QTAiM) approach was applied to analyze the hydrogen bonds and other interactions. In the salt under study, the interactions within the helix are substantially higher in energy than between helices. With decreasing temperature and increasing pressure, the value of the helix pitch increases while the value of the semi-major axis decreases, which results in the negative linear expansion and negative linear compression, respectively.