Abstract
In this paper, a new organic salt bis(2-ethyl-6-methylanilinium)tetrachloromercurate (II)) has been synthesized, characterized, and studied theoretically using DFT. The synthesized compound was found to crystallize in the monoclinic system with space group P21/c with the following unit cell parameters a = 23.1696(2), b = 25.7951 (6), c = 7.5980 (4) Å, β = 96.5790 (11)°, and Z = 8. Its atomic arrangement can be described asmutually alternating organic and inorganic entities in the (ab) plane. The cohesion is achieved through N-H…Cl hydrogen bonds and π…π stacking interacting neighboring aromatic cations. The PXRD was carried out. The intermolecular interactions in the crystal packing were investigated using Hirshfeld surface analysis. Its associated 2D fingerprint plots revealed their contribution quantitatively. High-resolution images of the surface were obtained by the SEM technique, and the EDX spectrum assured the existence of all nonhydrogen atoms. The infrared spectrum was used to gain more information about vibrational modes. Analysis of thermal differential and gravimetric (TGA/DTA) shows two-phase transitions observed at 362 and 394 K. AC conductivity measurements were performed to confirm these two-phase transitions.