A novel centrosymmetric [C7H9NF]2ZnCl4 hybrid material: Synthesis, crystal structure, thermal, vibrational spectroscopy, optical and photoluminescence properties

A novel organic-inorganic hybrid material, [C7H9NF]2ZnCl4, was obtained by slow evaporation at room temperature and characterized by single crystal X-ray diffraction. The compound has monoclinic space group P21/n with the following cell parameters: a = 15.1956(10) & ANGS;, b = 7.2108(3) & ANGS;, c = 36.103(2) & ANGS;, & beta; = 93.1(6)degrees, V = 3950.1 & ANGS;3 and Z = 8. The crystal structure consists of tetrahedral [ZnCl4]2- anions and 4-fluorobenzylammonuim [C7H9NF]+ cations connected by hydrogen bonding N-H...Cl, C-H...Cl, & pi;-& pi;, and van der Waals interactions, which ensures the stability of the crystal packing, forming layers lying approximately within the (101) planes. RT- XPRD was carried out to identify the purity of the synthesis material. Infrared spectroscopy technique is used to characterize the vibrational properties of the system. The material exhibits thermal stability up to 180 degrees C. Hirshfeld surface analysis reveals the significance of hydrogen bonds and electrostatic interactions in the material cohesion, while 2D fingerprint plots indicate the contributions of the H...Cl and H...H intermolecular interactions. The material also displays diffuse absorption, indicating the existence of optical direct allowed transition mechanisms with the band gap energy equal to 4.33 eV. Its photoluminescence spectrum extends over the entire visible band when excited by ultraviolet radiation. Owing to these properties, the compound is promising for use in optical devices.