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

被引：18
作者：
Tetteh, Samuel [1 ]
机构：
[1] Univ Cape Coast, Sch Phys Sci, Dept Chem, Coll Agr & Nat Sci, Cape Coast, Ghana
来源：
BIOINORGANIC CHEMISTRY AND APPLICATIONS | 2018年 / 2018卷
关键词：
TRANSITION-METAL-COMPLEXES; DENSITY-FUNCTIONAL THEORY; MOLECULAR-STRUCTURE; TERNARY COMPLEXES; IMIDAZOLE; CRYSTAL; MODEL; DFT; REACTIVITY; LIGANDS;
D O I：
10.1155/2018/3157969
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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 egas-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.
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页数：8
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