Elaborated computational studies for Zn(II) and Sn(II) complexes, electro-synthesis, spectral, thermal and electrochemical analysis

Abstract

New Zn(II) and Sn(II) complexes were electrochemically synthesized from thiosemicarbazide derivative. New isolated complexes were analytically characterized to be 1: 2 M ratio (M:L). The spectral techniques demonstrate the coordination attitude as a mono-negative bi-dentate mode within tetrahedral geometry. Intra-ligand and charge transfer transitions were assigned in complexes and appeared different from that in original ligand. Electrochemical cyclic voltammograms were obtained to establish a view about oxidation/reduction electrode couples, which mostly appeared quasi-reversible. Crystal packing features were recognized through calculating Hirshfeld surface properties by using advanced programs. Based on data and statistics obtained, a significant contact surface appeared between molecules of Zn(II) complex inside cubic crystal. Also, XRD patterns were drawn on Crystal Maker program, to know the feature of unit cell which appeared as a simple cube. Conformational study was executed under double-zeta polarized basis set, to display best structural forms and calculating significant physical parameters (as Fukui indices). Also, UV–Vis spectra were obtained after executing the geometry optimization process to elucidate some essentials. Finally, it is worthy to note that, the docking simulation here was applied through opposing routes, one to evaluate the anti- pneumonia feature and the other to know the side effects on important protein as collagen. A promising attitude was appeared by Sn(II) complex in the two routes.