Title:Study of the Electronic and Spectroscopic Properties for Pyrene: B3LYP/DFT Calculations Authors: Basim Abdullattif Ghalib; Ghaleb A. Al-Dahash; Ghaidaa A.Hafed Jaber; H.I. Abbood DOI: Aff: 1
Laser Physics Department, College of Science for Women, University of Babylon, Hilla-IRAQ. Author Email: email@example.com Keywords: DFT; Koopmann S Theorem; Energy Gap; And IR Spectrum URLs:ABSTRACT-HTML | FULLTEXT-PDF | Abstract:Theoretical study for calculating molecular structure parameters of pyrene and its simplest derivatives with electron-donating groups (hydroxyl) in different positions were performed using DFT. B3LYP functional with 6-31G(d, p) basis set was used to investigate the effect on the electronic and structural properties for the positional variation of the hydroxyl subgroup in the pyrene. The optimized structures, total energies, electronic states, energy gaps, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilic index, dipole moment and dipole polarizability were calculated. The harmonic vibration frequencies calculated and compared with available experimental data. The results showed a decrease in energy gap and the presence of the electron-donating groups leads to easy oxidation.