Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam
In this paper, the main work was to study the theoretical self-assembly process of thermosensitive molecularly imprinted polymers (MIPs) for α-lipoic acid and to investigate thermosensitive functional monomers through density functional theory calculations (DFT) and intermolecular weak interaction a...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | International Journal of Polymer Science |
| Online Access: | http://dx.doi.org/10.1155/2021/6693198 |
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| author | Yu-Qin Chen Bo-Wen Yang Yun-An Huang Rui Chang Qiu-Jin Zhu |
| author_facet | Yu-Qin Chen Bo-Wen Yang Yun-An Huang Rui Chang Qiu-Jin Zhu |
| author_sort | Yu-Qin Chen |
| collection | DOAJ |
| description | In this paper, the main work was to study the theoretical self-assembly process of thermosensitive molecularly imprinted polymers (MIPs) for α-lipoic acid and to investigate thermosensitive functional monomers through density functional theory calculations (DFT) and intermolecular weak interaction analysis. The M06-2X/6-311+G (d, p) level was used to study the structural parameters, bonding sites, natural population analysis, binding energies (ΔE), atom in molecules (AIM), independent gradient model (IGM), and imprinted molar ratio. The results revealed that α-lipoic acid mainly interacted with N-vinyl caprolactam (NVCL) by weak hydrogen bonds, and the best conditions for MIP synthesis were an optimum molar ratio of 1 : 4 (α-lipoic acid/NVCL). The thermosensitive properties showed that the highest adsorption was at 40°C and the lowest adsorption was at 20°C; also, the MIPs released the intercepted α-lipoic acid inside polymers, and the lower critical solution temperatures (LCST) of MIPs and nonimprinted polymers (NIPs) are 25.7°C and 19.4°C, respectively. In this study, the thermosensitive MIPs displayed a different adsorption capacity towards NVCL, which could be applied for controlled separation and release of α-lipoic acid in different temperatures in a complex matrix. |
| format | Article |
| id | doaj-art-7742ebf9e83f48ba895af4ced43032ae |
| institution | Kabale University |
| issn | 1687-9422 1687-9430 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Polymer Science |
| spelling | doaj-art-7742ebf9e83f48ba895af4ced43032ae2025-08-20T03:35:38ZengWileyInternational Journal of Polymer Science1687-94221687-94302021-01-01202110.1155/2021/66931986693198Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl CaprolactamYu-Qin Chen0Bo-Wen Yang1Yun-An Huang2Rui Chang3Qiu-Jin Zhu4School of Liquor and Food Engineering, Guizhou University, Guiyang 550025, ChinaSchool of Liquor and Food Engineering, Guizhou University, Guiyang 550025, ChinaSchool of Liquor and Food Engineering, Guizhou University, Guiyang 550025, ChinaSchool of Liquor and Food Engineering, Guizhou University, Guiyang 550025, ChinaSchool of Liquor and Food Engineering, Guizhou University, Guiyang 550025, ChinaIn this paper, the main work was to study the theoretical self-assembly process of thermosensitive molecularly imprinted polymers (MIPs) for α-lipoic acid and to investigate thermosensitive functional monomers through density functional theory calculations (DFT) and intermolecular weak interaction analysis. The M06-2X/6-311+G (d, p) level was used to study the structural parameters, bonding sites, natural population analysis, binding energies (ΔE), atom in molecules (AIM), independent gradient model (IGM), and imprinted molar ratio. The results revealed that α-lipoic acid mainly interacted with N-vinyl caprolactam (NVCL) by weak hydrogen bonds, and the best conditions for MIP synthesis were an optimum molar ratio of 1 : 4 (α-lipoic acid/NVCL). The thermosensitive properties showed that the highest adsorption was at 40°C and the lowest adsorption was at 20°C; also, the MIPs released the intercepted α-lipoic acid inside polymers, and the lower critical solution temperatures (LCST) of MIPs and nonimprinted polymers (NIPs) are 25.7°C and 19.4°C, respectively. In this study, the thermosensitive MIPs displayed a different adsorption capacity towards NVCL, which could be applied for controlled separation and release of α-lipoic acid in different temperatures in a complex matrix.http://dx.doi.org/10.1155/2021/6693198 |
| spellingShingle | Yu-Qin Chen Bo-Wen Yang Yun-An Huang Rui Chang Qiu-Jin Zhu Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam International Journal of Polymer Science |
| title | Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam |
| title_full | Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam |
| title_fullStr | Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam |
| title_full_unstemmed | Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam |
| title_short | Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam |
| title_sort | rational design and experimental research on the self assembled system of thermosensitive molecularly imprinted polymers formed by α lipoic acid and n vinyl caprolactam |
| url | http://dx.doi.org/10.1155/2021/6693198 |
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