Síntesis e identificación teórico-experimental de un nuevo compuesto de coordinación de níquel

Abstract

Abstract: The present work was carried out in order to synthesize, characterize and computer model a new nickel coordination compound. In order to obtain the compound because of ease and efficiency, of the direct synthesis method was chosen. The solutions were prepared from nickel acetate tetrahydrate and thianthrene 1:1 molar ratio, these diluted in DMF (Dimethyl formamide). The solution was heated to 100°C for 6 hours. The obtained compound was subjected to different characterizations: elemental analysis, thermal analysis, X-ray diffraction, infrared spectroscopy, UV-Visible. Some of these techniques were carried out in the laboratorys of the Universidad Técnica Particular de loja, Universidad San Francisco de Quito and Escuela Politécnica Nacional de Ecuador. The molecular simulation was made in the computing laboratory of the chemistry and Exact Sciences Departmente, computational calculations were made with the UTPL’s calculation server using both Gaussian 09 and AIMII software. The experimental and computational results obtained helped to structurally elucidate the studied molecule.