Versatile Coordination Modes in Silver-Imidazolecarbaldehyde Oxime Complexes: Structural and Computational Analysis

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• 作者：Albert Ofori ; Sonja Suvanto ; Sirpa J??skel?inen ; Laura Koskinen ; Igor O. Koshevoy ; Pipsa Hirva
• 刊名：Crystal Growth & Design
• 出版年：2016
• 出版时间：January 6, 2016
• 年：2016
• 卷：16
• 期：1
• 页码：255-264
• 全文大小：545K
• ISSN：1528-7505

文摘

Silver imidazolecarbaldehyde oxime complexes [Ag(1-methyl-1H-imidazole-2-carbaldehyde oxime)₂][NO₃] (1), [Ag(1-methyl-1H-imidazole-2-carbaldehyde oxime)₂][ClO₃] (2), [Ag(1H-5-methylimidazole-4-carbaldehyde oxime)]₂[NO₃]₂ (3), [Ag(1H-imidazole-2-carbaldehyde oxime)]_n[NO₃]_n (4), [Ag(1H-4-methylimidazole-5-carbaldehyde oxime)]_n[ClO₃]_n (5), and [Ag(N-hydroxy-1-methyl-1H-imidazole-2-carboximidamide)₂]₂[CF₃SO₃]₂ (6) were structurally and computationally analyzed. Weak intramolecular interactions were found to play the main role in determining the most favorable structure of the free ligands, therefore controlling the final coordination mode, and the nuclearity of the complexes. Further information on the nature of the intra- and intermolecular interactions were provided utilizing computational density functional theory calculations and topological charge density analysis according to the Quantum Theory of Atoms in Molecules. The efficient control of the structure of the complexes also results in a better control of the material properties.