Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study
The interaction between nickel (Ni2+), copper (Cu2+), and zinc (Zn2+) ions and 1-methylimidazole has been studied by exploring the geometries of eleven crystal structures in the Cambridge Structural Database (CSD). The coordination behavior of the respective ions was further investigated by means of...
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Wiley
2018-01-01
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| Series: | Bioinorganic Chemistry and Applications |
| Online Access: | http://dx.doi.org/10.1155/2018/3157969 |
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| author | Samuel Tetteh |
| author_facet | Samuel Tetteh |
| author_sort | Samuel Tetteh |
| collection | DOAJ |
| description | The interaction between nickel (Ni2+), copper (Cu2+), and zinc (Zn2+) ions and 1-methylimidazole has been studied by exploring the geometries of eleven crystal structures in the Cambridge Structural Database (CSD). The coordination behavior of the respective ions was further investigated by means of density functional theory (DFT) methods. The gas-phase complexes were fully optimized using B3LYP/GENECP functionals with 6-31G∗ and LANL2DZ basis sets. The Ni2+ and Cu2+ complexes show distorted tetrahedral geometries around the central ions, with Zn2+ being a perfect tetrahedron. Natural bond orbital (NBO) analysis and natural population analysis (NPA) show substantial reduction in the formal charge on the respective ions. The interaction between metal d-orbitals (donor) and ligand orbitals (acceptor) was also explored using second-order perturbation of the Fock matrix. These interactions followed the order Ni2+ > Cu2+ > Zn2+ with Zn2+ having the least interaction with the ligand orbitals. Examination of the frontier orbitals shows the stability of the complexes in the order Ni2+ > Cu2+ < Zn2+ which is consistent with the Irving–Williams series. |
| format | Article |
| id | doaj-art-d97811151b514947a639aece3c7eb9ab |
| institution | Kabale University |
| issn | 1565-3633 1687-479X |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
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| series | Bioinorganic Chemistry and Applications |
| spelling | doaj-art-d97811151b514947a639aece3c7eb9ab2025-02-03T01:07:45ZengWileyBioinorganic Chemistry and Applications1565-36331687-479X2018-01-01201810.1155/2018/31579693157969Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD StudySamuel Tetteh0Department of Chemistry, School of Physical Sciences, College of Agriculture and Natural Sciences, University of Cape Coast, Cape Coast, GhanaThe interaction between nickel (Ni2+), copper (Cu2+), and zinc (Zn2+) ions and 1-methylimidazole has been studied by exploring the geometries of eleven crystal structures in the Cambridge Structural Database (CSD). The coordination behavior of the respective ions was further investigated by means of density functional theory (DFT) methods. The gas-phase complexes were fully optimized using B3LYP/GENECP functionals with 6-31G∗ and LANL2DZ basis sets. The Ni2+ and Cu2+ complexes show distorted tetrahedral geometries around the central ions, with Zn2+ being a perfect tetrahedron. Natural bond orbital (NBO) analysis and natural population analysis (NPA) show substantial reduction in the formal charge on the respective ions. The interaction between metal d-orbitals (donor) and ligand orbitals (acceptor) was also explored using second-order perturbation of the Fock matrix. These interactions followed the order Ni2+ > Cu2+ > Zn2+ with Zn2+ having the least interaction with the ligand orbitals. Examination of the frontier orbitals shows the stability of the complexes in the order Ni2+ > Cu2+ < Zn2+ which is consistent with the Irving–Williams series.http://dx.doi.org/10.1155/2018/3157969 |
| spellingShingle | Samuel Tetteh Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study Bioinorganic Chemistry and Applications |
| title | Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study |
| title_full | Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study |
| title_fullStr | Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study |
| title_full_unstemmed | Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study |
| title_short | Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study |
| title_sort | coordination behavior of ni2 cu2 and zn2 in tetrahedral 1 methylimidazole complexes a dft csd study |
| url | http://dx.doi.org/10.1155/2018/3157969 |
| work_keys_str_mv | AT samueltetteh coordinationbehaviorofni2cu2andzn2intetrahedral1methylimidazolecomplexesadftcsdstudy |