A theoretical insight on the halogen and hydrogen bonding interactions in the solid state structures of mononuclear zinc(II) complexes with salen type Schiff base ligands

IF 2.6 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Polyhedron Pub Date : 2025-02-01 DOI:10.1016/j.poly.2024.117362

Puspendu Middya , Rosa M. Gomila , Antonio Frontera , Shouvik Chattopadhyay

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Abstract

In this manuscript we report the synthesis of two new zinc(II) complexes, [ZnL¹(H₂O)] (1) and [ZnL²(DMSO)] (2), characterized by elemental and spectral analysis {H₂L¹ and H₂L² are the tetradentate symmetrical salen-type, di-Schiff base ligands}. The structures have been confirmed by single-crystal X-ray diffraction analysis. The coordination polyhedron around the zinc(II) centers are elongated (4 + 1) square pyramid and distorted trigonal bipyramidal with ZnN₂O₃ chromophore, furnished by two imine nitrogen atoms and two phenolate oxygen atoms of the deprotonated Schiff base ligand, forming the basal plane; and an oxygen atom from a water molecule (in complex 1) or a DMSO molecule (in complex 2) occupying the apical position of zinc(II) center. Complex 1 forms strong self-assembled 1-D chain in the solid state. In contrast, complex 2, that incorporates DMSO in the coordination sphere, forms halogen bonding assemblies. Both types of interactions have been analyzed using DFT calculations and a variety of computational tools (MEP, NBO, QTAIM and NCIplot).

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含salen型希夫碱配体的单核锌（II）配合物固态结构中卤素和氢键相互作用的理论研究

在本文中，我们报道了两个新的锌（II）配合物[ZnL1(H2O)](1)和[ZnL2(DMSO)](2)的合成，并通过元素和光谱分析进行了表征[H2L1和H2L2是四齿对称的salentype， di-Schiff碱配体]。单晶x射线衍射分析证实了其结构。锌（II）中心周围的配位多面体由两个亚胺氮原子和两个去质子化希夫碱配体的酚酸氧原子组成，与ZnN2O3发色团呈拉长的（4 + 1）方金字塔形和畸变的三角双金字塔形；以及来自水分子（在配合物1中）或DMSO分子（在配合物2中）的氧原子占据锌（II）中心的顶端位置。配合物1在固体状态下形成强自组装的一维链。相反，在配位球中加入DMSO的配合物2形成卤素键合组件。使用DFT计算和各种计算工具（MEP、NBO、QTAIM和NCIplot）分析了这两种类型的相互作用。

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.