Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study

Issa, Ali Abdullah; Obayes, Hasan R.

doi:10.1007/s00894-020-04558-3

Cited by 8 publications

(1 citation statement)

References 20 publications

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“…The Mulliken charges have been impacted by the existence of the ring substituent, according to theoretical research for PS-C. See Table 4 lists the computed Mulliken charges for PS-C. As can be seen, N (34) has the highest atomic charge, which is −0.76248, and N (64) has the lowest charge, which is −0.62781. These findings made it very evident that these 2 atoms are the most receptive to reactions and bonding [19]. More effective PS modification chemicals have been found to be able to share (give and receive) electrons with the metal, according to some recent studies.…”

Section: Mulliken Chargesmentioning

confidence: 95%

Photostabilization, Thermodynamic and Theoretical Studies of polystyrene by some 2-amino pyridine

Ibraheem,

Al-Majedy,

Issa

et al. 2023

Trends Sci

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Polystyrene (PS) films are photostabilized by 2-amino pyridine derivative compounds. Investigations were conducted on compounds of (a-e). The casting method was used to create PS films with complexes present in concentrations of 0.5 % by weight, while chloroform served as the solvent. By keeping track of the carbonyl indices as the exposure duration progressed, the photostabilization activities of these compounds were discovered. Using chloroform as a solvent, the variations in PS’s viscosity average molecular weight with exposure time were also monitored. The theoretical results of the PS modification compounds showed that the total energy values of PS-D are higher energy content than the rest of the studied models. The negative sign in the HOMO energy indicates stability, that is, it is less effective, where values are shown (HOMO) PS-C is the least effective (stable) and PS-E is the most effective (unstable). The thermodynamic theoretical outcome was shown that all reactions are endothermic and spontaneous, and the results of the (energy gap) values gave a range from 2.38453 eV for PS-C to 2.60277 eV. For PVC-E, which proves that all PS modifications are conductive or semiconducting materials for electricity. HIGHLIGHTS Chemicals with 2-amino pyridine derivatives were used to study the photostabilization of PS films. For PS films, these chemicals function effectively as photostabilizers. These supplements Through UV absorption or screening, FTIR spectra, weight loss, and optical microscopy, the PS films are stabilized. According to the aforementioned processes and photostability, compound (a) was found to be the most effective in the photostabilization process. The use of molecules (a-e) that are 2-amino pyridine derivatives is encouraged by these mechanisms GRAPHICAL ABSTRACT

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Section: Mulliken Chargesmentioning

confidence: 95%