Molecular-Level Insights into Meta-Phenylenediamine and Sulfonated Zinc Phthalocyanine Interactions for Enhanced Polyamide Membranes: A DFT and TD-DFT Study.
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| Title: | Molecular-Level Insights into Meta-Phenylenediamine and Sulfonated Zinc Phthalocyanine Interactions for Enhanced Polyamide Membranes: A DFT and TD-DFT Study. |
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| Authors: | Gargouri, Ameni1 (AUTHOR) a.gargouri@psau.edu.sa, Jamoussi, Bassem2 (AUTHOR) |
| Source: | Polymers (20734360). Aug2025, Vol. 17 Issue 15, p2019. 17p. |
| Subjects: | Polyamide membranes, Density functional theory, Artificial membranes, Zinc phthalocyanine, Molecular interactions, Fouling, Phenylenediamines, Water purification |
| Abstract: | Access to clean water is a pressing global concern and membrane technologies play a vital role in addressing this challenge. Thin-film composite membranes prepared via interfacial polymerization (IPol) using meta-phenylenediamine (MPD) and trimesoyl chloride (TMC) exhibit excellent separation performance, but face limitations such as fouling and low hydrophilicity. This study investigated the interaction between MPD and sulfonated zinc phthalocyanine, Zn(SO2−)4Pc, as a potential strategy for enhancing membrane properties. Using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), we analyzed the optimized geometries, electronic structures, UV–Vis absorption spectra, FT-IR vibrational spectra, and molecular electrostatic potentials of MPD, Zn(SO2−)4Pc, and their complexes. The results show that MPD/Zn(SO2−)4Pc exhibits reduced HOMO-LUMO energy gaps and enhanced charge delocalization, particularly in aqueous environments, indicating improved stability and reactivity. Spectroscopic features confirmed strong interactions via hydrogen bonding and π–π stacking, suggesting that Zn(SO2−)4Pc can act as a co-monomer or additive during IPol to improve polyamide membrane functionality. A conformational analysis of MPD/Zn(SO2−)4Pc was conducted using density functional theory (DFT) to evaluate the impact of dihedral rotation on molecular stability. The 120° conformation was identified as the most stable, due to favorable π–π interactions and intramolecular hydrogen bonding. These findings offer computational evidence for the design of high-performance membranes with enhanced antifouling, selectivity, and structural integrity for sustainable water treatment applications. [ABSTRACT FROM AUTHOR] |
| Copyright of Polymers (20734360) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 187311272 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Molecular-Level Insights into Meta-Phenylenediamine and Sulfonated Zinc Phthalocyanine Interactions for Enhanced Polyamide Membranes: A DFT and TD-DFT Study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Gargouri%2C+Ameni%22">Gargouri, Ameni</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> a.gargouri@psau.edu.sa</i><br /><searchLink fieldCode="AR" term="%22Jamoussi%2C+Bassem%22">Jamoussi, Bassem</searchLink><relatesTo>2</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Polymers+%2820734360%29%22">Polymers (20734360)</searchLink>. Aug2025, Vol. 17 Issue 15, p2019. 17p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Polyamide+membranes%22">Polyamide membranes</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Artificial+membranes%22">Artificial membranes</searchLink><br /><searchLink fieldCode="DE" term="%22Zinc+phthalocyanine%22">Zinc phthalocyanine</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+interactions%22">Molecular interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Fouling%22">Fouling</searchLink><br /><searchLink fieldCode="DE" term="%22Phenylenediamines%22">Phenylenediamines</searchLink><br /><searchLink fieldCode="DE" term="%22Water+purification%22">Water purification</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Access to clean water is a pressing global concern and membrane technologies play a vital role in addressing this challenge. Thin-film composite membranes prepared via interfacial polymerization (IPol) using meta-phenylenediamine (MPD) and trimesoyl chloride (TMC) exhibit excellent separation performance, but face limitations such as fouling and low hydrophilicity. This study investigated the interaction between MPD and sulfonated zinc phthalocyanine, Zn(SO2−)4Pc, as a potential strategy for enhancing membrane properties. Using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), we analyzed the optimized geometries, electronic structures, UV–Vis absorption spectra, FT-IR vibrational spectra, and molecular electrostatic potentials of MPD, Zn(SO2−)4Pc, and their complexes. The results show that MPD/Zn(SO2−)4Pc exhibits reduced HOMO-LUMO energy gaps and enhanced charge delocalization, particularly in aqueous environments, indicating improved stability and reactivity. Spectroscopic features confirmed strong interactions via hydrogen bonding and π–π stacking, suggesting that Zn(SO2−)4Pc can act as a co-monomer or additive during IPol to improve polyamide membrane functionality. A conformational analysis of MPD/Zn(SO2−)4Pc was conducted using density functional theory (DFT) to evaluate the impact of dihedral rotation on molecular stability. The 120° conformation was identified as the most stable, due to favorable π–π interactions and intramolecular hydrogen bonding. These findings offer computational evidence for the design of high-performance membranes with enhanced antifouling, selectivity, and structural integrity for sustainable water treatment applications. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Polymers (20734360) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.3390/polym17152019 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 17 StartPage: 2019 Subjects: – SubjectFull: Polyamide membranes Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Artificial membranes Type: general – SubjectFull: Zinc phthalocyanine Type: general – SubjectFull: Molecular interactions Type: general – SubjectFull: Fouling Type: general – SubjectFull: Phenylenediamines Type: general – SubjectFull: Water purification Type: general Titles: – TitleFull: Molecular-Level Insights into Meta-Phenylenediamine and Sulfonated Zinc Phthalocyanine Interactions for Enhanced Polyamide Membranes: A DFT and TD-DFT Study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Gargouri, Ameni – PersonEntity: Name: NameFull: Jamoussi, Bassem IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 08 Text: Aug2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 20734360 Numbering: – Type: volume Value: 17 – Type: issue Value: 15 Titles: – TitleFull: Polymers (20734360) Type: main |
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