Thermal, mechanical and topological studies on single crystal of propyl-p-hydroxybenzoate

The presence of benzene ring in the compound makes benzoates excellent candidates for nonlinear optical applications. Single crystal of propyl-p-hydroxybenzoate belonging to the benzoate family was synthesised using slow evaporation solution growth technique. Information about the crystal structure like unit cell parameters and crystal system was determined by powder X-ray diffraction studies. Mechanical studies were studied using Vickers microhardness tester and thermal stability of the compound was assessed using thermogravimetric analysis. The activation energy was calculated using Coats-Redfern method. The “van der Waals interaction and strong repulsion” are examined through the “non-covalent interaction”. By using “reduced density gradient” and Multiwfn to graph the data, these interactions have been scrutinized. The inter and intramolecular charge transfer of propyl-p-hydroxybenzoate has been determined using topological investigations utilizing atoms in molecules package.