P. Gupta, A. Saini, P. Bansal, P. Kaur, P. Kandwal, R. K. Bera, S. Kumar
{"title":"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","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":"<p>Novel ethylenediamine copper(II) complex, [Cu(en)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](2-hydroxy-2-phenylacetate)<sub>2</sub> 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 CuN<sub>4</sub>O<sub>2</sub> chromophore. Single-crystal X-ray structural analysis revealed that copper(II) complex crystallizes in orthorhombic crystal system with Pbca space group and cell dimensions: <i>a</i> = 12.0266(6) Å, <i>b</i> = 7.9119(3) Å, <i>c</i> = 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)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sup>2+</sup> 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.</p>","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":"{\"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\":\"<p>Novel ethylenediamine copper(II) complex, [Cu(en)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](2-hydroxy-2-phenylacetate)<sub>2</sub> 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 CuN<sub>4</sub>O<sub>2</sub> chromophore. Single-crystal X-ray structural analysis revealed that copper(II) complex crystallizes in orthorhombic crystal system with Pbca space group and cell dimensions: <i>a</i> = 12.0266(6) Å, <i>b</i> = 7.9119(3) Å, <i>c</i> = 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)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sup>2+</sup> 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.</p>\",\"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}","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}
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
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.
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.