反式-卡泰纳-多[[(双(µ-N,N′-双[(吡啶-3-基)甲基]乙二酰胺))-二夸父镉(II)]双(硝酸)四水合物]]

Molbank Pub Date : 2024-07-03 DOI:10.3390/m1845
Anna Caria, E. Podda, M. Aragoni, Riccardo Lai, Anna Pintus, M. Arca
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引用次数: 0

摘要

在水/乙腈(1:6 v/v)混合物中,四水硝酸镉和 N,N′-双(吡啶-3-基甲基)草酰胺(L)以 1:3 的摩尔比发生反应,生成了适合进行 X 射线衍射分析的化合物 1 单晶体。化合物 1 由配位聚合物(CP)[[Cd(L)2(OH2)2](NO3)2-4H2O]∞ 组成,其中 CdII 离子由中性 L 反平面 N 配体桥接,沿 c 轴呈波浪形带状发展。两个反向分布的水分子完成了金属离子的假八面体配位几何。1 的晶体堆积显示了 π-π 堆积相互作用与涉及草酰胺、硝酸盐和水分子的错综复杂的氢键网络之间的相互作用。根据混合-DFT 计算,对化合物 1 中 L 的供体性质和分子间相互作用进行了解释。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
trans-catena-Poly[[(bis-(µ-N,N′-bis[(pyridin-3-yl)methyl]ethanediamide))-diaqua-cadmium(II)] bis(nitrate) tetrahydrate)]
The reaction between cadmium nitrate tetrahydrate and N,N′-bis(pyridin-3-ylmethyl)oxalamide (L) in a 1:3 molar ratio in a water/acetonitrile (1:6 v/v) mixture afforded single crystals of compound 1 suitable for X-ray diffraction analysis. Compound 1 consists of the coordination polymer (CP) [[Cd(L)2(OH2)2](NO3)2·4H2O]∞, in which CdII ions are bridged by neutral L antiperiplanar N-ligands in a wavy ribbon fashion developed along the c-axis. Two trans-disposed water molecules complete the pseudo-octahedral coordination geometry of the metal ion. The crystal packing of 1 revealed the interplay between π–π stacking interactions and an intricate hydrogen-bonded network involving oxalamides, nitrates, and water molecules. The donor properties of L and the intermolecular interactions in compound 1 are interpreted based on hybrid-DFT calculations.
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