TY - JOUR T1 - Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides AU - Şahin, Zarife Sibel AU - Kartal, Zeki PY - 2024 DA - December DO - 10.35378/gujs.1359705 JF - Gazi University Journal of Science PB - Gazi University WT - DergiPark SN - 2147-1762 SP - 2036 EP - 2060 VL - 37 IS - 4 LA - en AB - In this investigation, two novel coordination compounds in crystalline form were synthesized utilizing chemical substances including 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2), and cadmium(II) chloride (CdCl2), followed by an exploration of their structural properties through various experimental techniques. In addition, molecular modelling studies were carried out with B3LYP/LanL2DZ level using Gaussian 03 program. HOMO and LUMO orbitals, NBO studies were obtained by computation. 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