DFT study of Polyethylene Oxide (PEO)/Polyvinyl Phenol (PVPH) Blends

  • BOUBAKER.M.HOSOUNA Department of Chemistry, Faculty of Science, Sebha University, Sebha City – Libya
  • ABDULSALM IBRAHIM Department of Chemistry, Faculty of Science, University of Benghazi,Benghazi,Libya
DOI https://doi.org/10.58916/jhas.v7i3.620
Published: 2022-09-04
تحميل pdf (Arabic)
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Abstract

The state of the intermolecular hydrogen bond of the PVPH hydroxyl group and the ether oxygen of PEO was  determined; it was as we can see from the results of the calculations for the two polymers PVPH and PVPH-PEO. The results of stability, absorbance, and polar moment were [ E-DFT = -771.801858  Hartree - Dipole Moment = 4.377541 Debye - Uv-vis Absorbance = 835.68 nm,  E(TD-HF/TD-DFT) = -616.000585 Hartree - Dipole Moment = 6.341427 Debye - Uv-vis Absorbance = 740.64 nm respectively ] that the polar moment of PVPH-PEO is higher than that of PVPH, thus PVPH is -PEO is more cohesive and highly flexible, but in the case of the first polymer it has a high internal energy, which gives it a high toughness that tends to break due to the decrease in the polar moment, which is the main reason that will facilitate its bonds to be broken easily, and with this, we qualify PVPH-PEO as a case Better in its specifications than PVPH.

Keywords: PVPH PVPH-PEO E-DFT Dipole Moment and Uv-vis Absorbance.

How to Cite

BOUBAKER.M.HOSOUNA, & ABDULSALM IBRAHIM. (2022). DFT study of Polyethylene Oxide (PEO)/Polyvinyl Phenol (PVPH) Blends. Bani Waleed University Journal of Humanities and Applied Sciences, 7(3), 292-304. https://doi.org/10.58916/jhas.v7i3.620
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Vol. 7 No. 3 (2022): v7i32022

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