The paper presents a combined experimental and computational study of hexa(1-vinylimidazole)Ni(II) perchlorate complex. The complex was prepared in the laboratory and crystallized in the monoclinic space group P21/n with (5), (8), (9)？？, , (5), and . The complex has been characterized structurally (by single-crystal X-Ray diffraction) and its molecular structure in the ground state has been calculated using the density functional theory (DFT) methods with 6-31G(d) and LanL2DZ basis sets. Thermal behaviour and stability of the complex were studied by TGA/DTA analyses. Besides, the nonlinear optical effects (NLO), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and the Mulliken charge distribution were investigated theoretically. 1. Introduction Imidazole was first reported in 1858, although various imidazole derivatives had been discovered as early as the 1840s [1]. Derivatives of imidazole represent a class of heterocyclic compounds of great importance. Both imidazole and its derivatives have found widespread applications in industry and pharmacy [2–5]. For example, imidazole has been used extensively as a corrosion inhibitor on certain transition metals, such as copper in industry [1], and also the substituted imidazole derivatives are valuable in treatment of many systemic fungal infections in pharmacy [6]. The imidazole ligand is of particular interest due to its important role in many biological systems, especially as the side group in histidine which plays an essential role in the active motif of many enzymes [7]. Imidazole in polymers has traditionally been utilized in a variety of applications such as immobilized catalysts [8, 9], redox reactions [10], water purification [11, 12], hydrometallurgy/metal recovery [13, 14], and ion and proton conductors [15]. Imidazoles are useful ligands in coordination chemistry and the synthesis of the compounds containing the imidazole ring is an important area of scientific investigation [16–19]. Numerous complexes derived from -block metals and imidazole ligands are well known [7]. A large number of investigations on the complexation of copper(II) with imidazole ligands and vinylimidazole ligands have been reported, with some of them reporting structures determined crystallographically [20]. The title compound is a novel complex firstly synthesized by us. Determination of the structural and spectroscopic properties of compounds using both experimental techniques and theoretical methods has attracted interest for many years. In recent years, among the computational methods
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