ESTUDO TEÓRICO POR DFT DAS PROPRIEDADES ESTRUTURAIS E ELETRÔNICAS DO COMPOSTO [Ni(tbpy)3]2+

Abstract

This project focuses on the structural and electronic analysis of the inorganic compound [Ni(dtbpy)3]2+ with octahedral geometry by DFT electronic structure methods, using the Gaussian09® software. The structure was optimized using the B3LYP functional and Lanl2dz basis set for the Ni atom and 6-31G* for all atoms. The optimized structure shows that the most stable structure has distorted octahedral geometry. The vibrational spectrum shows the bands at 3049 and 3147 cm-1 attributed to the symmetrical and asymmetrical stretches of C-H sp3 and the band at 539 cm-1 the Ni-N stretches. The energy gap obtained was 66.88 Kcal and the UV-vis spectrum shows only one band with maximum absorption at 286 nm.