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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| Main Authors: | , , , |
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| Format: | Article |
| Published: |
Elsevier
2019
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| Subjects: | |
| Online Access: | http://eprints.um.edu.my/24018/ https://doi.org/10.1016/j.matchemphys.2019.121780 |
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