Theoretical study of the effect the hydroxyl subgroups on the electronic properties of iso-indene molecule

In this work, six molecules model are optimized at B3LYP/6-31G** density functional theory. Electronic properties of iso-indene molecules were investigated depending on the three parameters (B3LYP) by density functional theory method. The best geometry for all molecules were investigated at (6-31G**) basis sets. The total energies, energy gaps, ionization potentials, electron affinities and softness were calculated for the studied molecules. Adding the (OH) ion and Nitrogen, Sulfur atoms to the iso-indene molecules leads to decrease the energy gap and the hardness of the studied molecules. The IR-spectra shows the effect of adding the (OH) ion and Nitrogen, Sulfur atoms in the ring on the vibrations of the reference molecule, the electronic properties and IR spectrum for all molecules were investigated by Gaussian 03 program.