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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F19%3A00340844" target="_blank" >RIV/68407700:21220/19:00340844 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.matchemphys.2019.121780" target="_blank" >https://doi.org/10.1016/j.matchemphys.2019.121780</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.matchemphys.2019.121780" target="_blank" >10.1016/j.matchemphys.2019.121780</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Materials Chemistry and Physics

ISSN

0254-0584

e-ISSN

1879-3312

Svazek periodika

236

Číslo periodika v rámci svazku

October

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

000484645900050

EID výsledku v databázi Scopus

2-s2.0-85068985935