Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel
Background: Gel dosimeters consist of two types: Frick and Polymer, with compounds that are highly reactive to radiation. Objective: The difference in energy between the Highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) was investigated. Methods: An examin...
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Mustansiriyah University
2024-12-01
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| Series: | Al-Mustansiriyah Journal of Science |
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| Online Access: | https://mjs.uomustansiriyah.edu.iq/index.php/MJS/article/view/1571 |
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| author | Swait S. Mohammed Israa F. Al-sharuee Akram Mohammed Ali Adil Elrayah |
| author_facet | Swait S. Mohammed Israa F. Al-sharuee Akram Mohammed Ali Adil Elrayah |
| author_sort | Swait S. Mohammed |
| collection | DOAJ |
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Background: Gel dosimeters consist of two types: Frick and Polymer, with compounds that are highly reactive to radiation. Objective: The difference in energy between the Highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) was investigated. Methods: An examination of the structure of a dosimetry gel polymer of type N- sopropylacrylamide (NIPAM) was carried out with the assistance of the Gaussian 09 software, the Fourier Transform Infrared Spectrometer (FTIR), the proton and carbon nuclear magnetic resonance (H NMR-C NMR), and the ultraviolet-visible spectroscopy (UV-vis) approach were used. The molecular geometry was determined using density functional theory (DFT) (B3LYP) and computational means. Subsequently, this molecule’s vibrational frequencies and electrical characteristics were examined, with the ground state represented by the 6-31G basis. The computations of the structure, as well as the vibrational frequencies and chemical shift, demonstrated a satisfactory theoretical approximation. Results: Based on the findings, it has been shown that NIPAM has a high-water solubility and is of great assistance in the process of introducing a powerful polar amide group into a hydrophobic polymer via the use of suspension or emulsion polymerization, and strong coupling effect (interaction of magnetic fields) between the hydrogen atoms and the deformation. Conclusions: The atoms within the structure, the molecule is highly reactive, the computed results demonstrated the accuracy of the theoretical approximation despite these discrepancies.
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| format | Article |
| id | doaj-art-a392755792134ad3b1bec94bb6d70252 |
| institution | Kabale University |
| issn | 1814-635X 2521-3520 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Mustansiriyah University |
| record_format | Article |
| series | Al-Mustansiriyah Journal of Science |
| spelling | doaj-art-a392755792134ad3b1bec94bb6d702522025-01-03T05:01:21ZengMustansiriyah UniversityAl-Mustansiriyah Journal of Science1814-635X2521-35202024-12-0135410.23851/mjs.v35i4.1571Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry GelSwait S. Mohammed 0https://orcid.org/0009-0004-8884-380XIsraa F. Al-sharuee1https://orcid.org/0000-0003-0067-8340Akram Mohammed Ali 2https://orcid.org/0000-0001-5754-5800Adil Elrayah3https://orcid.org/0000-0002-5558-3333Department of Physics, College of Science, Mustansiriyah University, Baghdad, IraqDepartment of Physics, College of Science, Mustansiriyah University, Baghdad, IraqDepartment of Physics, College of Science, University of Anbar, IraqGeneral Science Directorate, Karary University, Omdurman, Sudan Background: Gel dosimeters consist of two types: Frick and Polymer, with compounds that are highly reactive to radiation. Objective: The difference in energy between the Highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) was investigated. Methods: An examination of the structure of a dosimetry gel polymer of type N- sopropylacrylamide (NIPAM) was carried out with the assistance of the Gaussian 09 software, the Fourier Transform Infrared Spectrometer (FTIR), the proton and carbon nuclear magnetic resonance (H NMR-C NMR), and the ultraviolet-visible spectroscopy (UV-vis) approach were used. The molecular geometry was determined using density functional theory (DFT) (B3LYP) and computational means. Subsequently, this molecule’s vibrational frequencies and electrical characteristics were examined, with the ground state represented by the 6-31G basis. The computations of the structure, as well as the vibrational frequencies and chemical shift, demonstrated a satisfactory theoretical approximation. Results: Based on the findings, it has been shown that NIPAM has a high-water solubility and is of great assistance in the process of introducing a powerful polar amide group into a hydrophobic polymer via the use of suspension or emulsion polymerization, and strong coupling effect (interaction of magnetic fields) between the hydrogen atoms and the deformation. Conclusions: The atoms within the structure, the molecule is highly reactive, the computed results demonstrated the accuracy of the theoretical approximation despite these discrepancies. https://mjs.uomustansiriyah.edu.iq/index.php/MJS/article/view/1571DFTPolymer gelHOMO and LUMODosimetry gelN-isopropylacrylamide |
| spellingShingle | Swait S. Mohammed Israa F. Al-sharuee Akram Mohammed Ali Adil Elrayah Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel Al-Mustansiriyah Journal of Science DFT Polymer gel HOMO and LUMO Dosimetry gel N-isopropylacrylamide |
| title | Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel |
| title_full | Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel |
| title_fullStr | Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel |
| title_full_unstemmed | Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel |
| title_short | Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel |
| title_sort | theoretical study of the structural and electronic properties of nipam polymer dosimetry gel |
| topic | DFT Polymer gel HOMO and LUMO Dosimetry gel N-isopropylacrylamide |
| url | https://mjs.uomustansiriyah.edu.iq/index.php/MJS/article/view/1571 |
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