Abstract

A new complex [Zn(Piv)₂(Pyzphen)] (I) was prepared by the reaction of pyrazino[2,3-f][1,10]phenanthroline (Pyzphen) with Zn(II) pivalate [Zn(Piv)₂]_n. An X-ray diffraction study (CIF file CCDC no. 1912821) revealed that complex I has a mononuclear structure, with ZnN₂O₄ coordination unit being a distorted trigonal prism. Quantum chemical simulation of dimerization of complex I, resulting in the hypothetical binuclear product [Zn(Piv)₂(Pyzphen)]₂ (II), showed that two energy demanding transition states present on the path of association of the complex molecules may prevent the experimental isolation of binuclear complex II. According to the results of luminescence studies of the Pyzphen ligand and complex I, the ligand emission band shifts to the blue region upon coordination to zinc(II) ion.

中文翻译：

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吡嗪并[2,3-f] [1,10]菲咯啉与羧酸锌（II）配合物的分子结构和光致发光行为

摘要

通过吡嗪并[2,3-f] [1,10]菲咯啉（Pyzphen）与新戊酸锌（II）的反应制备了新的配合物[Zn（Piv）₂（Pyzphen）]（I）。₂ ] _n。X射线衍射研究（CIF文件CCDC第1912821号）显示，配合物I具有单核结构，其中ZnN ₂ O ₄配位单元为扭曲的三角棱镜。复杂化合物I二聚化的量子化学模拟，得到假想的双核产物[Zn（Piv）₂（Pyzphen）] ₂（II），表明在复杂分子缔合路径上存在两个需要能量的跃迁状态可能会阻止双核复合物II的实验分离。根据Pyzphen配体和配合物I的发光研究结果，配位体发射带在与锌（II）离子配位后转移到蓝色区域。