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The synthesis and crystal structure of benzyl 4-([1,1'-biphenyl]-4-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate are described. Single crystal X-ray diffraction of title molecule was used to investigate the crystal structure. The most stable optimised structure was identified using the B3LYP/6-31 + G(d) method. IR, 1H-NMR and elemental analysis of the title compound were performed. Besides, frontier molecular orbitals, molecular electrostatic potential, and thermodynamic properties were investigated by theoretically. In order to explore the nonlinear optical properties were performed theoretically. Hirshfeld analysis was also performed to determine the interactions of the molecule. [ABSTRACT FROM AUTHOR]

In this study, Congo red removal from wastewater by a filtration method was studied via membranes obtained from polyacrylonitrile-co-poly(2-ethylhexylacrylate) copolymers having various monomer ratios and polyacrylonitrile-co-poly(2-ethylhexylacrylate)/polyaniline blends with various polyaniline contents. It was found that the dye rejection value increased with acrylonitrile content in polyacrylonitrile-co-poly(2-ethylhexylacrylate) membranes. Also, blending copolymers with polya-niline enhanced the dye rejection rate. The performance of membranes showed incremental increase with increase in the polyaniline content. Both pH and concentration effects on the dye rejection rate of membranes were evaluated. The performance of polyacrylonitrile-co-poly(2-ethylhexylacrylate) membranes did not change significantly, whereas polyaniline-containing membranes had higher dye rejection rates at acidic pH levels. PAN(92)-co-P2EHA(8)-PANI(15%) demonstrated the highest dye rejection value of 99.7% at pH 3 when the feed concentration was 50 ppm. It also showed good resistance to increase in feed concentration. It had dye rejection values of 97.2% and 88.5% for 100 and 200 ppm feed concentrations, respectively. Key words: membrane, filtration, dye, Congo red. Dans le cadre des présents travaux, nous avons étudié l'élimination du rouge Congo dans les eaux usées par une méthode de filtration à l'aide de membranes obtenues à partir de copolymères de polyacrylonitrile-co-poly(2-éthylhexylacrylate), selon différents rapports des monomères, et à partir de mélanges de polyacrylonitrile-co-poly(2-éthylhexylacrylate) et de polya-niline, à différentes concentrations de polyaniline. Nous avons observé que le taux de décoloration augmentait en fonction de la teneur en acrylonitrile dans les membranes de polyacrylonitrile-co-poly(2-éthylhexylacrylate). Le taux de décoloration était aussi amplifié par l'ajout de polyaniline mélangée au copolymère. En effet, nous avons observé que la performance des membranes s'améliorait en fonction de l'augmentation de la concentration de polyaniline. De plus, nous avons évalué les effets du pH et de la concentration sur le taux de décoloration des membranes. La performance des membranes de polyacrylonitrile-co-poly(2-éthylhexylacrylate) n'a pas varié de manière importante, tandis que les membranes contenant de la polyaniline présentaient des taux de décoloration plus élevés aux pH acides. La membrane de PAN(92)-co-P2EHA(8)- PANI(15 %) a montré le taux de décoloration le plus élevé, soit 99,7%àpH = 3àune charge d'alimentation de 50 ppm. En outre, la membrane PAN(92)-co-P2EHA(8)-PANI(15 %) a présenté une bonne résistance à l'augmentation de la concentration d'alimentation. Les taux décoloration de cette membrane étaient respectivement de 97,2 % et de 88,5 % aux concentrations d'alimentation de 100 et de 200 ppm. [Traduit par la Rédaction] Mots-clés : membrane, filtration, colorant, rouge Congo., Introduction Industries such as paint, plastics, leather, pharmaceutical, cosmetics, and especially textiles use dyes extensively. (1-3) In the dying process, a nonignorable amount of dyes (15%) is turned into waste. [...]

2-(4-Ethoxyphenyl)isoindoline-1,3-dione molecule has been characterized by experimental FT-IR and UV-visible spectroscopic methods. Density fuctional theory calculations of the molecular structure and vibrational spectra have been performed using the B3LYP/6-311++G(d,p) level of theory for the 2-(4-ethoxyphenyl)isoindoline-1,3-dione. The theoretical results are compared with the experimental observations. Using the TD-DFT methodology, the electronic absorption spectra of the investigated molecule have been calculated. The enthalpy, entropy and heat capacity properties based on the vibrational calculations are calculated at different temperatures. Besides, the frontier orbitals, atomic charges, reactivity descriptors, molecular electrostatic potential, interaction energies and nonlinear optical properties are predicted by the density functional theory calculations. [ABSTRACT FROM AUTHOR]