Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides

Abstract

In this study, two new coordination compounds in crystal form were synthesized by using 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2) and cadmium(II) chloride (CdCl2) chemical substances and their structural properties were investigated by various experimental methods. In addition, molecular modelling studies were carried out with Gaussian 03 program. HOMO and LUMO orbitals and natural bond orbitals (NBO) analysis were also obtained by computation. The results experimental and obtained from the optimized structure were found to be in good agreement. In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with the Gaussian 03 program are substantially compatible with each other.