{"title":"非共价相互作用在 Co(II)、Cu(II)、Zn(II) 和 Cd (II) 与杂功能配体(2-氨基,5-硝基苯甲酸)的超分子结构中的作用:实验与希尔施菲尔德表面计算的比较","authors":"","doi":"10.1016/j.ica.2024.122406","DOIUrl":null,"url":null,"abstract":"<div><div>Four novel monomeric metal complexes based on heterofunctional ligand (2-amino, 5-nitro benzoic acid (<strong>L1H</strong>)), namely <strong>{[Co(L1)<sub>2</sub>.(H<sub>2</sub>O)<sub>4</sub>].4H<sub>2</sub>O} (I), [Cu(L1)<sub>2</sub>.(H<sub>2</sub>O)<sub>2</sub>] (II), [Zn(L1)<sub>2</sub>.(H<sub>2</sub>O)<sub>2</sub>] (III),</strong> and <strong>[Cd(L1)<sub>2</sub>.(H<sub>2</sub>O)<sub>2</sub>] (IV),</strong> have been synthesized under hydrothermal conditions. The crystal structures of monomeric complexes have been determined by single-crystal X-ray diffraction analysis and further characterized by elemental analyses, Infrared (IR) spectra, and thermogravimetric analysis (TGA). Among all these complexes, hydrogen bonding is the most important part in crystal structure explanation, along with the coordination mode of binding. All these complexes are stabilized collectively by covalent, and intermolecular hydrogen bonding interactions. The results demonstrated that the coordinated and lattice water molecules are useful for the stabilization of crystal structure. Focusing on this organic ligand (<strong>L1H</strong>), which has carboxylate, nitro, and amino functional groups that are exclusively able to form dative bonds as well as H-bonds in such a way that the hydrogen-bonding arrays can control 1D, 2D, and 3D structures. The Hirshfeld surface calculations revealed that the closest contacts of the complexes are dominated by H···H, H···O, N···H, C<img>H···π and π···π (C<img>C) interactions. The complexation of <strong>L1H</strong> with transition metals leads to the decrease of O···H, C<img>H···π, and π···π interactions while increasing H<img>H, and C<img>O contacts.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Role of non-covalent interactions in the supramolecular architectures of Co(II), Cu(II), Zn(II), and Cd (II) based complexes with heterofunctional ligand (2-amino, 5-nitrobenzoic acid): Comparative experimental and Hirshfeld surface calculations\",\"authors\":\"\",\"doi\":\"10.1016/j.ica.2024.122406\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Four novel monomeric metal complexes based on heterofunctional ligand (2-amino, 5-nitro benzoic acid (<strong>L1H</strong>)), namely <strong>{[Co(L1)<sub>2</sub>.(H<sub>2</sub>O)<sub>4</sub>].4H<sub>2</sub>O} (I), [Cu(L1)<sub>2</sub>.(H<sub>2</sub>O)<sub>2</sub>] (II), [Zn(L1)<sub>2</sub>.(H<sub>2</sub>O)<sub>2</sub>] (III),</strong> and <strong>[Cd(L1)<sub>2</sub>.(H<sub>2</sub>O)<sub>2</sub>] (IV),</strong> have been synthesized under hydrothermal conditions. The crystal structures of monomeric complexes have been determined by single-crystal X-ray diffraction analysis and further characterized by elemental analyses, Infrared (IR) spectra, and thermogravimetric analysis (TGA). Among all these complexes, hydrogen bonding is the most important part in crystal structure explanation, along with the coordination mode of binding. All these complexes are stabilized collectively by covalent, and intermolecular hydrogen bonding interactions. The results demonstrated that the coordinated and lattice water molecules are useful for the stabilization of crystal structure. Focusing on this organic ligand (<strong>L1H</strong>), which has carboxylate, nitro, and amino functional groups that are exclusively able to form dative bonds as well as H-bonds in such a way that the hydrogen-bonding arrays can control 1D, 2D, and 3D structures. The Hirshfeld surface calculations revealed that the closest contacts of the complexes are dominated by H···H, H···O, N···H, C<img>H···π and π···π (C<img>C) interactions. The complexation of <strong>L1H</strong> with transition metals leads to the decrease of O···H, C<img>H···π, and π···π interactions while increasing H<img>H, and C<img>O contacts.</div></div>\",\"PeriodicalId\":13599,\"journal\":{\"name\":\"Inorganica Chimica Acta\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-10-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Inorganica Chimica Acta\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0020169324004973\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganica Chimica Acta","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0020169324004973","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
摘要
在水热条件下合成了四种基于杂功能配体(2-氨基、5-硝基苯甲酸(L1H))的新型单体金属配合物,即{[Co(L1)2.(H2O)4].4H2O} (I)、[Cu(L1)2.(H2O)2] (II)、[Zn(L1)2.(H2O)2] (III)和[Cd(L1)2.(H2O)2] (IV)。通过单晶 X 射线衍射分析确定了单体配合物的晶体结构,并通过元素分析、红外光谱和热重分析进一步对其进行了表征。在所有这些复合物中,氢键和配位结合模式是晶体结构解释中最重要的部分。所有这些复合物都是通过共价和分子间氢键相互作用共同稳定的。研究结果表明,配位水分子和晶格水分子有助于稳定晶体结构。这种有机配体(L1H)具有羧基、硝基和氨基官能团,它们不仅能形成配位键,还能形成氢键,因此氢键阵列能控制一维、二维和三维结构。Hirshfeld 表面计算显示,复合物的最密切接触主要是 H--H、H--O、N--H、CH--π 和 π--π(CC)相互作用。L1H 与过渡金属的络合导致 O--H、CH--π 和 π---π 相互作用的减少,而 HH 和 CO 接触的增加。
Role of non-covalent interactions in the supramolecular architectures of Co(II), Cu(II), Zn(II), and Cd (II) based complexes with heterofunctional ligand (2-amino, 5-nitrobenzoic acid): Comparative experimental and Hirshfeld surface calculations
Four novel monomeric metal complexes based on heterofunctional ligand (2-amino, 5-nitro benzoic acid (L1H)), namely {[Co(L1)2.(H2O)4].4H2O} (I), [Cu(L1)2.(H2O)2] (II), [Zn(L1)2.(H2O)2] (III), and [Cd(L1)2.(H2O)2] (IV), have been synthesized under hydrothermal conditions. The crystal structures of monomeric complexes have been determined by single-crystal X-ray diffraction analysis and further characterized by elemental analyses, Infrared (IR) spectra, and thermogravimetric analysis (TGA). Among all these complexes, hydrogen bonding is the most important part in crystal structure explanation, along with the coordination mode of binding. All these complexes are stabilized collectively by covalent, and intermolecular hydrogen bonding interactions. The results demonstrated that the coordinated and lattice water molecules are useful for the stabilization of crystal structure. Focusing on this organic ligand (L1H), which has carboxylate, nitro, and amino functional groups that are exclusively able to form dative bonds as well as H-bonds in such a way that the hydrogen-bonding arrays can control 1D, 2D, and 3D structures. The Hirshfeld surface calculations revealed that the closest contacts of the complexes are dominated by H···H, H···O, N···H, CH···π and π···π (CC) interactions. The complexation of L1H with transition metals leads to the decrease of O···H, CH···π, and π···π interactions while increasing HH, and CO contacts.
期刊介绍:
Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews.
Topics covered include:
• chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies;
• synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs);
• reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models;
• applications of inorganic compounds, metallodrugs and molecule-based materials.
Papers composed primarily of structural reports will typically not be considered for publication.