Computational calculation identified optimal binding sites in nano-sized magnetic-cored dendrimer.
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| Title: | Computational calculation identified optimal binding sites in nano-sized magnetic-cored dendrimer. |
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| Authors: | Kim, Hye-Ran1, Boukhvalov, Danil W.2,3, Lee, Soo-Jin1, Park, Jae-Woo1 jaewoopark@hanyang.ac.kr |
| Source: | Chemosphere. Nov2018, Vol. 210, p287-295. 9p. |
| Subjects: | Dendrimers, Binding sites, Heavy metals, Metal ions, Hydrogen atom, Density functional theory |
| Abstract: | Abstract Magnetic-cored dendrimers (MDs) with amino groups were prepared with the formation of poly(amidoamine) dendrimer on the surface of magnetite nanoparticles (MNPs). The experiment involved the binding of four different heavy metal ions including Pb (II), Cu (II), Zn (II), and Cr (VI). Density functional theory (DFT) calculation was applied to the experimental results to determine the optimal configurations between the heavy metal species and generation 1 amino (NH 2) functionalized MD (G1-NH 2 -MD). Different binding configurations among the possible binding positions of inner and outer G1-NH 2 -MD were determined with the ionic radius and coordination number of each heavy metal ion. Although Pb2+ and Zn2+ were stable in the terminal positions, Cu2+ was the most stable in the internal position. The oxygen and hydrogen atoms of HCrO 4 − formed a hydrogen bond with the NH 2 groups, and thus dipole-nonpolar molecular interaction occurred with the CH 2 groups of G1-NH 2 -MD. Specific binding positions and energies of different heavy metal species were identified through the DFT calculation in the study. The DFT calculation results also contributed to an understanding of the binding priority of each metal ions in the mixed solution. Furthermore, Pb2+ was preferably adsorbed in the mixed solution of Pb2+, Cu2+, and Zn2+. Graphical abstract Image 1 Highlights • Binding of four metal ions to magnetic-cored dendrimer was examined. • Binding configuration and energies were calculated using density functional theory. • Stable configuration between each ion and the dendrimer was identified. • Pb2+ was preferably adsorbed in the mixed solution of Pb2+, Cu2+, and Zn2+. [ABSTRACT FROM AUTHOR] |
| Copyright of Chemosphere is the property of Pergamon Press - An Imprint of Elsevier Science 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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 131795924 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Computational calculation identified optimal binding sites in nano-sized magnetic-cored dendrimer. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Kim%2C+Hye-Ran%22">Kim, Hye-Ran</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Boukhvalov%2C+Danil+W%2E%22">Boukhvalov, Danil W.</searchLink><relatesTo>2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Lee%2C+Soo-Jin%22">Lee, Soo-Jin</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Park%2C+Jae-Woo%22">Park, Jae-Woo</searchLink><relatesTo>1</relatesTo><i> jaewoopark@hanyang.ac.kr</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Chemosphere%22">Chemosphere</searchLink>. Nov2018, Vol. 210, p287-295. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Dendrimers%22">Dendrimers</searchLink><br /><searchLink fieldCode="DE" term="%22Binding+sites%22">Binding sites</searchLink><br /><searchLink fieldCode="DE" term="%22Heavy+metals%22">Heavy metals</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+ions%22">Metal ions</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+atom%22">Hydrogen atom</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract Magnetic-cored dendrimers (MDs) with amino groups were prepared with the formation of poly(amidoamine) dendrimer on the surface of magnetite nanoparticles (MNPs). The experiment involved the binding of four different heavy metal ions including Pb (II), Cu (II), Zn (II), and Cr (VI). Density functional theory (DFT) calculation was applied to the experimental results to determine the optimal configurations between the heavy metal species and generation 1 amino (NH 2) functionalized MD (G1-NH 2 -MD). Different binding configurations among the possible binding positions of inner and outer G1-NH 2 -MD were determined with the ionic radius and coordination number of each heavy metal ion. Although Pb2+ and Zn2+ were stable in the terminal positions, Cu2+ was the most stable in the internal position. The oxygen and hydrogen atoms of HCrO 4 − formed a hydrogen bond with the NH 2 groups, and thus dipole-nonpolar molecular interaction occurred with the CH 2 groups of G1-NH 2 -MD. Specific binding positions and energies of different heavy metal species were identified through the DFT calculation in the study. The DFT calculation results also contributed to an understanding of the binding priority of each metal ions in the mixed solution. Furthermore, Pb2+ was preferably adsorbed in the mixed solution of Pb2+, Cu2+, and Zn2+. Graphical abstract Image 1 Highlights • Binding of four metal ions to magnetic-cored dendrimer was examined. • Binding configuration and energies were calculated using density functional theory. • Stable configuration between each ion and the dendrimer was identified. • Pb2+ was preferably adsorbed in the mixed solution of Pb2+, Cu2+, and Zn2+. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Chemosphere is the property of Pergamon Press - An Imprint of Elsevier Science 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: 10.1016/j.chemosphere.2018.06.174 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 287 Subjects: – SubjectFull: Dendrimers Type: general – SubjectFull: Binding sites Type: general – SubjectFull: Heavy metals Type: general – SubjectFull: Metal ions Type: general – SubjectFull: Hydrogen atom Type: general – SubjectFull: Density functional theory Type: general Titles: – TitleFull: Computational calculation identified optimal binding sites in nano-sized magnetic-cored dendrimer. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Kim, Hye-Ran – PersonEntity: Name: NameFull: Boukhvalov, Danil W. – PersonEntity: Name: NameFull: Lee, Soo-Jin – PersonEntity: Name: NameFull: Park, Jae-Woo IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 11 Text: Nov2018 Type: published Y: 2018 Identifiers: – Type: issn-print Value: 00456535 Numbering: – Type: volume Value: 210 Titles: – TitleFull: Chemosphere Type: main |
| ResultId | 1 |
