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Title
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Synthesis, characterization, crystal structure and DFT study of a dinuclear zinc(II) macrocyclic complex
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Type
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JournalPaper
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Keywords
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Dizinc(II) complex DFT study Tetraaza macrocyclic ligand Methoxy-bridged complexes Hirshfeld surface analysis
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Abstract
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This paper reports the synthesis, structure, DFT study and Hirshfeld surface analysis of a bimetallic zinc(II) complex with a rigid 20-membered N4 macrocyclic ligand having composition [Zn2([20]mbz2N4)Br2(OCH3)]2·[ZnBr4]·2CH3OH. Single crystal X-ray diffraction indicates that this complex consists of two N2BrO donor sets with distorted tetrahedral coordination environments around the zinc(II) ions. The noncovalent interactions in the complex result in the generation of two-dimensional network. Also, density functional calculations indicated that HOMO → LUMO electronic excitation is an n → π* excitation and the external Br atom is the most chemically active site of the synthesized complex.
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Researchers
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Seyed Abolfazl Hosseini-Yazdi (Not In First Six Researchers), Ghodrat Mahmoudi (Not In First Six Researchers), Piotr Garczarek (Fifth Researcher), Ali Akbar Khandar (Fourth Researcher), Ray J. Butcher, (Third Researcher), Amir Nasser Shamkhali (Second Researcher), Marjan Abedi (First Researcher)
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