Supramolecular Interactions in Copper(II) Second Sphere Complex, [Cu(en)2(H2O)2](2-hydroxy-2-phenylacetate)2: Synthesis, Characterization, Single Crystal X-ray Structural Study, DFT, and Hirshfeld Surface Analysis

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Russian Journal of Inorganic Chemistry Pub Date : 2024-10-11 DOI:10.1134/S0036023624600898

P. Gupta, A. Saini, P. Bansal, P. Kaur, P. Kandwal, R. K. Bera, S. Kumar

{"title":"Supramolecular Interactions in Copper(II) Second Sphere Complex, [Cu(en)2(H2O)2](2-hydroxy-2-phenylacetate)2: Synthesis, Characterization, Single Crystal X-ray Structural Study, DFT, and Hirshfeld Surface Analysis","authors":"P. Gupta, A. Saini, P. Bansal, P. Kaur, P. Kandwal, R. K. Bera, S. Kumar","doi":"10.1134/S0036023624600898","DOIUrl":null,"url":null,"abstract":"Novel ethylenediamine copper(II) complex, [Cu(en)2(H2O)2](2-hydroxy-2-phenylacetate)2 have been synthesized by the addition of en (ethylenediamine) to copper(II) 2-hydroxy-2-phenylacetate in methanol : water (4:1, v/v) solution. The newly synthesised complex was characterised by elemental analyses, spectroscopic techniques (UV–Vis, FT-IR,), magnetic moment, molar conductivity measurement, thermogravimetric analysis, field electron scanning microscopy (FESEM), energy dispersive X-ray spectra (EDS) which indicated the presence of ionic complex with CuN4O2 chromophore. Single-crystal X-ray structural analysis revealed that copper(II) complex crystallizes in orthorhombic crystal system with Pbca space group and cell dimensions: a = 12.0266(6) Å, b = 7.9119(3) Å, c = 26.4374(12) Å, α = β = γ = 90°. Further, single crystal structure determination divulged the existence of second sphere complex with distorted octahedral geometry. Copper(II) complex consists of cationic moiety [Cu(en)2(H2O)2]2+ and two discrete anionic moieties, 2-hydroxy-2-phenylacetate ions. Besides electrostatic forces of attraction, non-covalent interactions (hydrogen bonding and C–H···π) stitch the second sphere complex into extended three-dimensional supramolecular architecture and provide robustness to the crystal lattice. DFT investigation however displayed four coordinated distorted square planar copper(II) complex with two water molecules (at a distance < 2.593 Å) approaching the metal ion in order to provide octahedral geometry to the complex essential for packing efficiency of the crystal.","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"69 13","pages":"1939 - 1954"},"PeriodicalIF":1.8000,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Inorganic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0036023624600898","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}

引用次数: 0

Abstract

Novel ethylenediamine copper(II) complex, [Cu(en)₂(H₂O)₂](2-hydroxy-2-phenylacetate)₂ have been synthesized by the addition of en (ethylenediamine) to copper(II) 2-hydroxy-2-phenylacetate in methanol : water (4:1, v/v) solution. The newly synthesised complex was characterised by elemental analyses, spectroscopic techniques (UV–Vis, FT-IR,), magnetic moment, molar conductivity measurement, thermogravimetric analysis, field electron scanning microscopy (FESEM), energy dispersive X-ray spectra (EDS) which indicated the presence of ionic complex with CuN₄O₂ chromophore. Single-crystal X-ray structural analysis revealed that copper(II) complex crystallizes in orthorhombic crystal system with Pbca space group and cell dimensions: a = 12.0266(6) Å, b = 7.9119(3) Å, c = 26.4374(12) Å, α = β = γ = 90°. Further, single crystal structure determination divulged the existence of second sphere complex with distorted octahedral geometry. Copper(II) complex consists of cationic moiety [Cu(en)₂(H₂O)₂]²⁺ and two discrete anionic moieties, 2-hydroxy-2-phenylacetate ions. Besides electrostatic forces of attraction, non-covalent interactions (hydrogen bonding and C–H···π) stitch the second sphere complex into extended three-dimensional supramolecular architecture and provide robustness to the crystal lattice. DFT investigation however displayed four coordinated distorted square planar copper(II) complex with two water molecules (at a distance < 2.593 Å) approaching the metal ion in order to provide octahedral geometry to the complex essential for packing efficiency of the crystal.

Abstract Image

查看原文本刊更多论文

铜（II）第二球配合物[Cu(en)2(H2O)2]（2-羟基-2-苯乙酸酯）2的超分子相互作用：合成、表征、单晶x射线结构研究、DFT和Hirshfeld表面分析

在甲醇：水（4:1,v/v）溶液中，乙二胺与铜（II） 2-羟基-2-苯乙酸铜（II）加成，合成了新型乙二胺铜（II）配合物[Cu(en)2(H2O)2]（2-羟基-2-苯乙酸）2。通过元素分析、光谱技术（UV-Vis、FT-IR、）、磁矩、摩尔电导率、热重分析、场电子扫描显微镜（FESEM）、能量色散x射线能谱（EDS）等手段对新合成的配合物进行了表征，表明离子配合物与CuN4O2发色团的存在。单晶x射线结构分析表明，铜（II）配合物为正交晶系，具有Pbca空间群和胞元尺寸：a = 12.0266(6) Å， b = 7.9119(3) Å， c = 26.4374（12） Å， α = β = γ = 90°。此外，单晶结构测定揭示了具有畸变八面体几何形状的第二球体配合物的存在。铜（II）配合物由阳离子部分[Cu(en)2(H2O)2]2+和两个离散的阴离子部分2-羟基-2-苯乙酸离子组成。除了静电吸引力外，非共价相互作用（氢键和C-H··π）将第二球体复合物拼接成扩展的三维超分子结构，并为晶格提供坚固性。然而，DFT研究显示了四个协调的扭曲方形平面铜（II）配合物与两个水分子(在一定距离<；2.593 Å)接近金属离子，以提供八面体几何结构的复杂必不可少的晶体填充效率。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Russian Journal of Inorganic Chemistry 化学-无机化学与核化学

CiteScore

3.10

自引率

38.10%

发文量

237

审稿时长

3 months

期刊介绍： Russian Journal of Inorganic Chemistry is a monthly periodical that covers the following topics of research: the synthesis and properties of inorganic compounds, coordination compounds, physicochemical analysis of inorganic systems, theoretical inorganic chemistry, physical methods of investigation, chemistry of solutions, inorganic materials, and nanomaterials.