publication . Article . Other literature type . 2018

Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study.

Tetteh, Samuel;
Open Access
  • Published: 01 May 2018 Journal: Bioinorganic Chemistry and Applications, volume 2,018, pages 1-8 (issn: 1565-3633, eissn: 1687-479X, Copyright policy)
  • Publisher: Hindawi Limited
<jats:p>The interaction between nickel (Ni<jats:sup>2+</jats:sup>), copper (Cu<jats:sup>2+</jats:sup>), and zinc (Zn<jats:sup>2+</jats:sup>) 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<jats:sup>∗</jats:sup> and LANL2DZ basis sets. The Ni<jats:sup>2+</jats:sup> and Cu<jats:sup>2+</jats:sup> complexes show distorted tetrahedral geometries around the centr...
free text keywords: Inorganic Chemistry, Organic Chemistry, Biochemistry, Biotechnology, TP248.13-248.65, QD146-197, Research Article, Article Subject, Formal charge, Fock matrix, Chemistry, Crystallography, Natural bond orbital, Ligand, Density functional theory, Crystal structure, Acceptor, Ion
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