Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) Ions
Theoretical study and computational models are capable of reliably predicting ligand selectivity towards variety of metal ions, and can be valuable tools for the advancement of practical works. In this paper, a theoretical study based on the optimum angles and distance between a tetradentate Schiff...
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| Format: | Article |
| Language: | English |
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Walailak University
2014-01-01
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| Series: | Walailak Journal of Science and Technology |
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| Online Access: | http://wjst.wu.ac.th/index.php/wjst/article/view/753 |
| _version_ | 1818524680849457152 |
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| author | Mahdeyeh SHEIKHSHOAIE Vahid SAHEB Tayebeh SHAMSPUR |
| author_facet | Mahdeyeh SHEIKHSHOAIE Vahid SAHEB Tayebeh SHAMSPUR |
| author_sort | Mahdeyeh SHEIKHSHOAIE |
| collection | DOAJ |
| description | Theoretical study and computational models are capable of reliably predicting ligand selectivity towards variety of metal ions, and can be valuable tools for the advancement of practical works. In this paper, a theoretical study based on the optimum angles and distance between a tetradentate Schiff base ligand and some metal ions is characterized. These investigations are carried out based on ab initio calculations to estimate the pair wise interaction energy between the 2 molecules. The calculations show that the mentioned ligand is a suitable ligand for the extraction of Mn(II) ions from a mixture of Ba(II), Mg(II), Mn(II), Ca(II) and Ni(II) ions.
doi:10.14456/WJST.2014.6 |
| first_indexed | 2024-12-11T06:00:08Z |
| format | Article |
| id | doaj.art-51f9351d0ca94ae48711e4afa0cd69a3 |
| institution | Directory Open Access Journal |
| issn | 1686-3933 2228-835X |
| language | English |
| last_indexed | 2024-12-11T06:00:08Z |
| publishDate | 2014-01-01 |
| publisher | Walailak University |
| record_format | Article |
| series | Walailak Journal of Science and Technology |
| spelling | doaj.art-51f9351d0ca94ae48711e4afa0cd69a32022-12-22T01:18:30ZengWalailak UniversityWalailak Journal of Science and Technology1686-39332228-835X2014-01-0111610.2004/wjst.v11i6.753417Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) IonsMahdeyeh SHEIKHSHOAIE0Vahid SAHEB1Tayebeh SHAMSPUR2Department of Chemistry, Shahid-Bahonar University of KermanDepartment of Chemistry, Shahid-Bahonar University of KermanDepartment of Chemistry, Shahid-Bahonar University of KermanTheoretical study and computational models are capable of reliably predicting ligand selectivity towards variety of metal ions, and can be valuable tools for the advancement of practical works. In this paper, a theoretical study based on the optimum angles and distance between a tetradentate Schiff base ligand and some metal ions is characterized. These investigations are carried out based on ab initio calculations to estimate the pair wise interaction energy between the 2 molecules. The calculations show that the mentioned ligand is a suitable ligand for the extraction of Mn(II) ions from a mixture of Ba(II), Mg(II), Mn(II), Ca(II) and Ni(II) ions. doi:10.14456/WJST.2014.6http://wjst.wu.ac.th/index.php/wjst/article/view/753DFT studytetradentateab initiometal ionSchiff base ligand |
| spellingShingle | Mahdeyeh SHEIKHSHOAIE Vahid SAHEB Tayebeh SHAMSPUR Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) Ions Walailak Journal of Science and Technology DFT study tetradentate ab initio metal ion Schiff base ligand |
| title | Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) Ions |
| title_full | Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) Ions |
| title_fullStr | Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) Ions |
| title_full_unstemmed | Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) Ions |
| title_short | Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) Ions |
| title_sort | density functional theory dft with combined investigation of the selectivity of a symmetrical tetradentate n2o2 coordination schiff base ligand for mn ii ion in the presence of mixing mg ii mn ii ba ii ca ii and ni ii ions |
| topic | DFT study tetradentate ab initio metal ion Schiff base ligand |
| url | http://wjst.wu.ac.th/index.php/wjst/article/view/753 |
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