Specific features of 3, 6-bis (4-hydroxy phenyl)-piperazine-2, 5-dione (BHPPD) diphenolic monomer and compered with toxic industrial bisphenol-A (BPA): DFT calculation

• Main Authors: Moghadam, Ghasem, Tirgir, Farhang, Reshak, Ali H., Khorshidi, Mahsa
• Format: Article
• Published: Elsevier 2019
• Subjects: QC Physics; QD Chemistry; TP Chemical technology
• Online Access: http://eprints.um.edu.my/24018/; https://doi.org/10.1016/j.matchemphys.2019.121780

In this study calculations of IR spectra, Mullikan charge analysis, molecular structures, energy optimization, molecular masses, dipole moments, polarizations, atomic electronic charges, HOMO and LUMO energies, gap energies, hardness, softness, electron affinities, chemical potentials and investigat...