Investigation of characteristic properties of 1-methylisatin and 7-fluoroisatin using theoretical and experimental methods

In this study solvent effect on 7-Fluoroisatin and 1-Methylisatin molecules has been investigated ın detail. This study was performed using FT-IR and FT-Raman spectra about experimental and theoretical studies of 7-Fluoroisatin and 1-Methylisatin compounds. Geometrical parameters and vibrational frequencies have been calculated with DFT/B3LYP method and 6-311++G(d,p) basis set. Energies related to five different tautomers which areobtained for 7-Fluoroisatin molecule have been calculated. The relative abundances of tautomer have been calculated using Boltzmann distribution and the most stable structure have been found. Geometrical parameters, vibrational frequencies, HOMO-LUMO energies and charge distributions have been investigated in different medias (gas phase, benzene, toluene, chloroform, aniline, THF, acetone, ethanol, acetonitrile, DMSO and water).Solvent effect has been examinated.