2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies

In this work, the theoretical studies on molecular structure are presented for 2-Acetyl-5-chloro-thiophene thiosemicarbazone and its Ni(II) Zn(II) complexes. The optimized geometry fundamental vibrational frequency values have been investigated with help of DFT/B3LYP method using 6-31G(d,p) basis set they found to be in agreement experimental values. Additionally, frontier orbital energies (HOMO, LUMO) their energy gaps (∆E) calculated by same method. HOMO LUMO analysis used determine some properties such as chemical potential, hardness, softness electronegativity. Furthermore, Hirshfeld surface analyses fingerprint plots visualizing exploring intermolecular interactions crystal determining percentage contribution these surface. 2D indicate that packing compounds is dominated Cl···H/H···Cl, S···H/ H···S, N···H/ H···N H···H contacts.