Transition Metal Chemistry最新文献

{"title":"A new coordination polymer of Cd(II) with 4-methyl-1,2,4-triazole-3-thiol ligand: synthesis, characterization, crystal structure, photoluminescence and DFT calculation","authors":"Nastaran Pour Ghasem, Robabeh Alizadeh, Sara Seyfi, Vahid Amani","doi":"10.1007/s11243-023-00564-5","DOIUrl":"https://doi.org/10.1007/s11243-023-00564-5","url":null,"abstract":"<p>A new Cadmiun(II) coordination polymer, {[Cd(µ-mptrz)₂].0.5((CH₃)₂SO)}_n was prepared from the reaction of CdBr₂ with 4-methyl-4<i>H</i>-1,2,4-triazole-3-thiol (Hmptrz) ligand in methanol. The coordination polymer was thoroughly characterized by elemental analysis, IR, UV–Vis, ¹HNMR spectroscopies, and thermogravimetric analysis. Moreover, its structure was studied by the single-crystal diffraction method. Compound <b>1</b> has a 1D chain structure. Furthermore, crystal structure is stabilized by intermolecular weak interactions, for example, C–H···O, C–H···N, and C–H···S hydrogen bonds. Besides, the photoluminescence of <b>1</b> has been investigated. This compound exhibits photoluminescence with an emission maximum of 321 nm upon excitation at 259 nm. The present work is a combined experimental and computational study. Quantum chemical parameters such as bond lengths, bond angles, HOMO–LUMO energy levels, energy band gap <span>(Delta E)</span>, chemical hardness η, the dipole moment μ, and Natural bond orbital (NBO) analysis of the compound were investigated using the DFT at M06/GENECP (6-31 g(d) and LANL2DZ) basis sets for compound <b>1</b>. Our calculation results have shown that compound <b>1</b> has an energy band gap (∆E = 3.857 eV), indicating a high recommendation for a semiconductor compound. The optimized geometry of the Cd(II) coordination polymer is shown in good agreement with single crystal X-ray data. UV/Vis spectra are calculated with the time-dependent density functional theory (TD-DFT) method. Furthermore, TD-DFT displays intraligand transition (ILCT) between triazole bridging ligands. Moreover, NBO analysis of the Cd(II) coordination polymer indicates that the lone pair donor orbital interaction between the N, S, and O lone pairs and π*, σ* anti-bonding orbitals provides stronger stability. Additionally, Solid-state density functional theory (DFT) calculations were performed on <b>1</b> using the program VASP to understand the electronic states and conduction pathways of the coordination polymer.</p>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138552594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Copper(II) complex of N,N´-bis-(benzimidazol-2-yl-methyl)-hexane-1,6-dicarboxamide ligand: synthesis, structure and catalytic oxidation of amines in ionic liquid","authors":"Gauri Ahuja, Kuldeep Mahiya","doi":"10.1007/s11243-023-00566-3","DOIUrl":"https://doi.org/10.1007/s11243-023-00566-3","url":null,"abstract":"<p>A new copper(II) complex, [Cu(L)NO₃]NO₃·2H₂O, has been synthesized with <i>N</i>, <i>N'</i>-<i>bis</i>-(benzimidazol-2-yl-methyl)-hexane-1,6-dicarboxamide as a ligand, L = GBSA (Ahuja and Mathur in Spectrochim Acta Part A 83:180–186, 2011). The single-crystal X-ray structure characterization confirms that copper(II) ion in the complex possesses a distorted penta-coordinate geometry with one of the nitrate anions bound to copper(II) as a monodentate ligand. The N₂O₂ equatorial plane of the copper(II) complex comprises of carbonyl oxygen atom (O1), nitrate oxygen atom (O3) and two benzimidazole nitrogen atom (N1,N4), while the axial position is occupied by oxygen atom (O2) of amide carbonyl. Low-temperature EPR study indicates distorted tetragonal geometry, while cathodic <i>E</i>_1/2 value indicates stabilization of copper in + 2 oxidation state in solution. TGA data demonstrated thermal decomposition pattern of the complex. The complex was studied as a catalyst for the oxidation of aromatic and aliphatic primary and secondary amines in ionic liquid, [BMIM][BF₄] as a solvent and TBHP as an external source of oxygen at 45–50 °C, affording good yields under mild conditions. Products formed were analyzed by GCMS.</p>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138546997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation, characterization and electrochemical properties of ruthenium carbonyl octaethylporphyrins with axial quinoline and quinine ligands","authors":"Dennis Awasabisah, Jack F. Gangemi, Douglas R. Powell, Guoxing Lin","doi":"10.1007/s11243-023-00563-6","DOIUrl":"https://doi.org/10.1007/s11243-023-00563-6","url":null,"abstract":"<p>The six-coordinate ruthenium(II) porphyrin complexes (OEP)Ru(CO)(Q), (OEP = 2,3,7,8,12,13,17,18-octaethylporphyrinato dianion; Q = quinoline, Qnl (<b>2</b>); quinine, QN (<b>3</b>)) have been prepared from (OEP)Ru(CO) (<b>1</b>) and characterized by MS, IR, UV–visible and ¹H NMR spectroscopy. The X-ray crystal structure of <b>2</b> has been determined, which reveals quinoline coordination to Ru through the nitrogen atom. In the crystal packing of <b>2</b>, the two Qnl groups of adjacent porphyrins are positioned relatively parallel to each other at a close distance of 3.30 Å, implying a relatively strong π-π interaction. The X-ray crystal structure of <b>1</b> was obtained, which revealed coordination of the water to the ruthenium center. By comparing the spectroscopic data for <b>1</b>, <b>2</b> and <b>3</b>, it was determined that the site of binding of QN to Ru is likely through the nitrogen atom of the quinoline moiety. The redox behavior of the complexes at a Pt working electrode studied in a CH₂Cl₂ solution with NBu₄PF₆ as support electrolyte by cyclic voltammetry revealed oxidations that are porphyrin-centered.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138515016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel Cd(II) compound of flucytosine: synthesis, structure, and optical properties","authors":"Hela Ferjani, N. S. Almotlaq, Mohammed Fettouhi, Murendeni P. Ravele, Damian C. Onwudiwe","doi":"10.1007/s11243-023-00562-7","DOIUrl":"https://doi.org/10.1007/s11243-023-00562-7","url":null,"abstract":"","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135819104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New binuclear Cu (II) complex: synthesis, structural elucidation, cytotoxic and DNA-binding evaluation","authors":"Mouayed A. Hussein, Adyan A. Yaseen","doi":"10.1007/s11243-023-00561-8","DOIUrl":"https://doi.org/10.1007/s11243-023-00561-8","url":null,"abstract":"","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136261791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of precursors on structural, optical and surface properties of ZnO thin film prepared by spray pyrolysis method: efficient removal of Cu (II) from wastewater","authors":"Nassiba Allag, Abderrhmane Bouafia, Boudiaf Chemsa, Omar Ben Mya, Abdelouahad Chala, Chahinaz Siad, Mir Waqas Alam","doi":"10.1007/s11243-023-00560-9","DOIUrl":"https://doi.org/10.1007/s11243-023-00560-9","url":null,"abstract":"","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134908904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical study of Cr–Cr bonding in [Cp*2Cr2(CO)2(µ-PMe2)2], [Cp*2Cr2(CO)4(µ-H) (µ-PMe2)], and [Cp*3Cr3(CO)3(μ-S) (μ-PMe2)] complexes by QTAIM theory","authors":"Noorhan Ali Hamza, Muhsen Abood Muhsen Al-Ibadi","doi":"10.1007/s11243-023-00559-2","DOIUrl":"https://doi.org/10.1007/s11243-023-00559-2","url":null,"abstract":"","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135728681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and antimicrobial activities of two silver(I) complexes based on bis(pyrazole) and carboxylic acid co-ligands","authors":"Hong Yang,&nbsp;Heng-Hui Zhang,&nbsp;Chang-Qing Li,&nbsp;Li-Jun Guo,&nbsp;Miao Yang,&nbsp;Tuo-Ping Hu","doi":"10.1007/s11243-023-00556-5","DOIUrl":"10.1007/s11243-023-00556-5","url":null,"abstract":"<div><p>Two dinuclear and centrosymmetric silver-containing complexes, namely [Ag₂(3,5-dmpz)₂(3,5-dmpz methanol)₂(tbtc)] (<b>1</b>) and [Ag₂(3,5-dmpz)₂(3,5-dmpz methanol)₂(dbtc)] (<b>2</b>) (3,5-dmpz: dimethylpyrazole; 3,5-dmpz methanol: 3,5-dimethylpyrazole methanol; H₂tbtc: tetrabromoterephthalic acid; H₂dbtc: 2,5-dibromoterephthalic acid), were prepared and characterized. X-ray crystallographic data of <b>1</b> and <b>2</b> revealed that trigonal environment of the Ag ions has a “compressed Y’s” geometry. The antimicrobial activity of <b>1</b> and <b>2</b> was tested against the Gram-positive, Gram-negative bacteria and fungus, displaying the better inhibiting activity than the individual AgNO₃ and 3,5-dimethylpyrazole, especially for <i>Candida albicans</i> (IC₅₀ 2.5 ± 0.1 mg mL ⁻¹ and 2.8 ± 0.2 mg mL⁻¹). The quantified IC₅₀ values displayed that complexes <b>1</b> and <b>2</b> were more effective against fungus than the Gram-negative bacteria and Gram-positive bacteria.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71910034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanochemical synthesis of 3-EtO-salen and 3-EtO-salophen Co(II) and Fe(III) metal complexes from precursors in a single step without isolating the ligand","authors":"Getinet Tamiru Tigineh, Atakilt Abebe","doi":"10.1007/s11243-023-00558-3","DOIUrl":"https://doi.org/10.1007/s11243-023-00558-3","url":null,"abstract":"","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135803415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photocatalytic CO2 reduction to CO by Cobalt(II) Pyridinyl-1,3,5-Triazine-Diamine complexes","authors":"Leiyu Wang, Jing Chen, Tingting Yang, Yingying Liu, Zhenguo Guo, Jianhui Xie","doi":"10.1007/s11243-023-00557-4","DOIUrl":"https://doi.org/10.1007/s11243-023-00557-4","url":null,"abstract":"","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135199997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}