<strong>Synthesis, Characterization and DFT calculations of Novel Mononuclear Nickel</strong> <strong>(II), Cobalt (II) and Iron</strong> <strong>(II) Complexes derived from 2-(1H-benzimidazol-2-yl)-</strong> <strong>phenol Ligand </strong>

Abstract

In this study, the novel mononuclear complexes, K 2 [Ni (L) 2 Cl 2 ]. 2H 2 O (C1), K 2 [Co (L) 2 Cl 2 ]. H 2 O (C2) and K 2 [Fe (L) 2 Cl 2 ]. 4H 2 O (C3), was L is the 2-(2-hydroxyaryl)-1H-benzimidazole, have been synthesized and characterized. The structures of these compounds were approved by FT-IR, UV-Vis, 1 H-, 13 C-NMR, ICP and elemental analyses (C, H and N). The purity of the compounds was ascertained by melting point (m.p.) and TLC. Based on the combined experimental and theoretical studies, the structure of all compounds are six-coordinated octahedral. The geometry optimization, , stability of the compounds and vibrational frequency calculations of the compounds were carried out in Gaussian 09 program using B3LYP/TZVP level of theory.