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

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...

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Bibliographic Details
Main Authors: Moghadam, Ghasem, Tirgir, Farhang, Reshak, Ali H., Khorshidi, Mahsa
Format: Article
Published: Elsevier 2019
Subjects:
Online Access:http://eprints.um.edu.my/24018/
https://doi.org/10.1016/j.matchemphys.2019.121780
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