Moghadam, Ghasem and Tirgir, Farhang and Reshak, Ali H. and Khorshidi, Mahsa (2019) 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. Materials Chemistry and Physics, 236. p. 121780. ISSN 0254-0584, DOI https://doi.org/10.1016/j.matchemphys.2019.121780.
Full text not available from this repository.Abstract
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 investigate of electro static potentials have been performed. The density functional theory (DFT) within the B3LYP method and 6-31G/6-311G* basis sets on BPA and BHPPD were used. A comprehensive comparison between the two methods was presented. The computations demonstrate that the 3, 6-bis (4-hydroxy phenyl)- piperazine-2, 5-dione (BHPPD) monomer can be viewed as another biodegradable diol which might be utilized as substitutes for the mechanically utilized poisonous diphenols, for example, bisphenol-A (BPA). BHPPD can be utilized as a part of the outline of biodegradable materials as grocery contact surface veneer coatings for jars, metal containers capping, defensive veneers and completions, vehicle parts, glues, aviation applications and as a covering for PVC tubes. The examination amongst BPA and BHPPD demonstrated that the novel nonpoisonous integrated fragrant diol has better physicochemical and poisonous properties contrasted with that of BPA. © 2019 Elsevier B.V.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Piperazine diol; Diphenols; DFT calculation |
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry T Technology > TP Chemical technology |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 12 Mar 2020 02:09 |
| Last Modified: | 12 Mar 2020 02:09 |
| URI: | http://eprints.um.edu.my/id/eprint/24018 |
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