THEORETICAL STUDIES OF [KMNO4]X USING FIRST PRINCIPLES CALCULATIONS
In this study, using the Gaussian View program and using Stuttgart Dresden Triple Zeta (SDD) as the basis function, the detection of pure potassium permanganate dye KMnO4 doped with functional groups (x is 1NH2, 2NH2, 1CH3, 2CH3) were investigated. Electronic and spectral properties were examined. The electronic properties included the study of the HOMO and the LUMO gap, energy gap, electronic affinity, ionic potential, and the calculation of the energies in the ground state of the pure and doped dye. As for the spectral properties, it included the study of electronic transitions and the ratios of the transitions occurring in the energy levels by solving the time-dependent Schrödinger equation, as well as studying the infrared spectra to know the type of bonds and their locations.
Keywords: Potassium Permanganate, First Principles