Polyhedron最新文献

{"title":"Acidic microhydrated Portlandite Ca2+(OH−)(H₂O)₂: Temperature driven cyclic to acyclic hydrogen-bonding networks","authors":"Ashok Kumar,&nbsp;Jyoti Kuntail,&nbsp;Kedar Yadav,&nbsp;Farha Naaz,&nbsp;Riya Rathore,&nbsp;Dasari L.V.K. Prasad","doi":"10.1016/j.poly.2025.117665","DOIUrl":"10.1016/j.poly.2025.117665","url":null,"abstract":"<div><div>Here, we have investigated the problem of acidic microhydration of portlandite, focusing on the gas-phase clusters of Ca²⁺(OH⁻)(H₂O)₂, employing ab initio global minimum structure-search method. The competent structures ensued were each established as a local minimum on the free energy hypersurface. We found that while the well-known trigonal Ca²⁺(OH⁻)(H₂O)₂ structure corresponding to a global minimum that is predominantly stabilized by Ca<img>O ionic interactions, the contiguous potential isomers constitutes cyclic and acyclic hydrogen-bonded networks with distinct vibrational spectra. In that, the two isomers, a four membered cyclic and an acyclic cis were previously unknown. Interestingly, they are the second-most stable isomers, with one being the most stable at low temperatures and the other at high temperatures, above ∼250 K. The three-dimensional electron density maps examined and the possible interconversion paths by computing reaction-energy profiles through finding transition states suggests that the acidic microhydrated portlandite would have a core that resembles a protonated Ca(OH)₂, which is the [Ca(OH)(H₂O)]⁺ complex, offering novel examples of comprehending proton-transfer mechanisms and cluster stabilities in the complex ionic and hydrogen bonded environments.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117665"},"PeriodicalIF":2.4,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption and theoretical investigation of a novel bipyrazolic compound's ability to suppress corrosion on mild steel in a 1 M HCl solution","authors":"Y. Elouadi ,&nbsp;T. Harit ,&nbsp;F. Malek ,&nbsp;H. Bendaif ,&nbsp;H. Elmsellem ,&nbsp;Y. Ouzidan ,&nbsp;Adulrahman A. Almehizia ,&nbsp;Ahmed M. Naglah ,&nbsp;Islam M. Abdellah ,&nbsp;Hassan A. Eladwy ,&nbsp;Mohamed R. Shatat ,&nbsp;Ahmed A. Elhenawy ,&nbsp;A. Zarrouk","doi":"10.1016/j.poly.2025.117663","DOIUrl":"10.1016/j.poly.2025.117663","url":null,"abstract":"<div><div>This research investigates the synthesis and characterization of 1,6-bis(1-(chloromethyl)-5-methyl-1H-pyrazol-3-yl)hexane (Pyr1) and its role in inhibiting mild steel corrosion. Diverse corrosion evaluation methods, such as weight loss analysis, potentiodynamic polarization, and electrochemical impedance spectroscopy (EIS), were employed to assess the corrosion inhibiting properties of this bipyrazolic compound. Experimental outcomes reveal its efficacy as a corrosion inhibitor, demonstrating increased inhibition efficiency with higher inhibitor concentrations (91.14 % at 10⁻³ M). Moreover, the compound's adsorption behavior on the mild steel surface conforms to the Langmuir isotherm. The negative result of <em>ΔG</em>_<em>ads</em> suggests that bipyrazolic molecules spontaneously adsorb onto the mild steel surface. To establish a connection between experimental findings and theoretical aspects, the compounds' reactivity was studied using quantum chemistry and density functional theory (DFT). This analysis elucidates the compound's effectiveness as a corrosion inhibitor and offers insights into the mechanism behind corrosion inhibition. Overall, this study contributes to comprehending the potential of 1,6-Bis(3′-chloromethyl-5′-methyl-l ‘-pyrazolyl)hexane as a mild steel corrosion inhibitor by merging experimental observations with theoretical insights.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117663"},"PeriodicalIF":2.4,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structure and electrochemistry of heterometallic Ru(II) and Fe(II) butenynyl complexes","authors":"Li-bin Gao ,&nbsp;Chun-peng Yang","doi":"10.1016/j.poly.2025.117644","DOIUrl":"10.1016/j.poly.2025.117644","url":null,"abstract":"<div><div>Three new <em>η</em>³-butenynyl complexes [BpyRu(<em>η</em>³-Ph-C<img>C<img>C<img>CHPh)(dppf)] (O₃SCF₃) (<strong>1</strong>), [BpyRu(<em>η</em>³-^tBu-C<img>C<img>C<img>CH^tBu)(dppf)] (O₃SCF₃) (<strong>2</strong>) and [BpyRu (<em>η</em>³-Fc<img>C<img>C<img>C<img>CHFc)(dppf)] (O₃SCF₃) (<strong>3</strong>) were synthesized in moderate yields via reaction of Ru(bpy)(dppf)(O₃SCF₃)₂ (dppf = 1,1-Bis(diphenylphosphino)ferrocene) with phenylacetylene (PhC<img>CH), ferrocenyl acetylene (FcC<img>CH) and <em>tert</em>-Butyl-acetylene (^tBuC<img>CH), respectively. Each compound features chelating phosphine ligands, bipyridine and butenynyl ligands <em>η</em>³-R<img>C<img>C<img>C<img>CHR (R = Ph, ^tBu and Fc) coordinated to ruthenium through carbon‑carbon coupling. Structural characterization by ¹H, ³¹P{¹H} NMR, ESI-MS, and X-ray structural analysis of the heterotetrametallic complex <strong>3</strong> confirmed the proposed structures. Electrochemical and UV–vis spectroscopic analyses further reveal the redox-active and light-absorbing properties of these systems.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117644"},"PeriodicalIF":2.4,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structural characterization, and Hirschfeld surface analysis of a novel Mn(II) complex based on N-acetyl-L-phenylalanine ligand and its evaluation as a cytotoxic agent","authors":"Li-Hua Wang ,&nbsp;Xi-Shi Tai ,&nbsp;Mohammad Azam ,&nbsp;Bing-Lin Sui ,&nbsp;An-Lin Wang","doi":"10.1016/j.poly.2025.117659","DOIUrl":"10.1016/j.poly.2025.117659","url":null,"abstract":"<div><div>In this work, we describe a novel manganese complex, abbreviated as Mn(L1)₂L2(H₂O)₂]_<em>n</em>·2H₂O·2(4,4′-bipyridine) prepared by combining <em>N</em>-acetyl-<em>L</em>-phenylalanine (L1) and 4,4′-bipyridine (L2) ligands in a mixture of ethanol, water, and DMF (v:v:v = 2:2:1) as the solvent. The manganese(II) complex was thoroughly analyzed using infrared (IR) spectroscopy, ultraviolet-visible (UV–vis) spectroscopy, and single-crystal X-ray diffraction techniques. The crystallographic analysis revealed that the complex adopts an orthorhombic crystal system with <em>P2₁2₁2</em> space group. In the molecular structure, the Mn(II) ion is surrounded by six donor atoms: two oxygen atoms (O1 and O1) from the carboxylate groups of two deprotonated <em>N</em>-acetyl-<em>L</em>-phenylalanine (L1) ligands, two oxygen atoms (O4 and O4) from two water molecules, and two nitrogen atoms (N1 and N5) from two 4,4′-bipyridine (L2) ligands, resulting in an octahedral geometry. The Mn(II) complex forms a one-dimensional (1D) chain structure through bridging interactions facilitated by 4,4′-bipyridine (L2) ligands. These 1D chains then extend into a three-dimensional (3D) network through O-H···O and O-H···N hydrogen bonds and π-π stacking interactions. The Hirschfeld surface study of the Mn(II) complex indicates that hydrogen‑hydrogen interactions constitute the predominant share (54.4 %) of the surface contacts. In addition, the cytotoxic effects of the Mn(II) coordination polymer were evaluated both in human breast cancer cells (MCF-7) and mouse cancer cells (4 T1) using the MTT assay.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117659"},"PeriodicalIF":2.4,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144517620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"M–Ru–Sn (M = Re, Mn) heterometallic and Ru–Sn bimetallic carbonyl complexes bearing heterocyclic thiolato ligands","authors":"Shahin A. Begum ,&nbsp;Md. Monir Hossain ,&nbsp;Md. Arshad H. Chowdhury ,&nbsp;Joyanta K. Saha ,&nbsp;Vladimir N. Nesterov ,&nbsp;German E. Pieslinger ,&nbsp;Tareque S.M. Abedin ,&nbsp;Shariff E. Kabir","doi":"10.1016/j.poly.2025.117653","DOIUrl":"10.1016/j.poly.2025.117653","url":null,"abstract":"<div><div>The present study reports the synthesis and characterization of some heterogenic tri- and bimetallic carbonyl complexes of Re, Ru, Mn, and Sn containing heterocyclic thiolato ligands. Three new heterometallic complexes [ReRu(CO)₅(Ph₃Sn)(μ-pyS)(μ-MBT)] (<strong>5</strong>), [ReRu(CO)₅(Ph₃Sn)(μ-pyS)₂] (<strong>6</strong>) and [MnRu(CO)₅(Ph₃Sn)(μ-pyS)₂] (<strong>7</strong>) bearing bridging heterocyclic thiolato ligands (pyS = pyridine-2-thiolato; MBT = 2-mercaptobenzothiolato) were obtained from the reactions of [Ru₂(CO)₄(Ph₃Sn)₂(μ-pyS)₂] (<strong>1</strong>) with each of [Re₂(CO)₆(μ-MBT)₂] (<strong>2</strong>), [Re₂(CO)₆(μ-pyS)₂] (<strong>3</strong>) and [Mn₂(CO)₆(μ-pyS)₂] (<strong>4</strong>) respectively in CH₂Cl₂ at room temperature. The identity of <strong>7</strong> was further substantiated by its reaction with PPh₃, which produced the previously reported mononuclear complexes [Ru(CO)₂(Ph₃Sn)(PPh₃)(pyS)] and [Mn(CO)₃(PPh₃)(pyS)]. Compound <strong>1</strong> reacts with bidentate nitrogen donor ligands, 1,10-phenanthroline (phen) or 2,2′-bipyridine (bipy) at room temperature, to produce the κ¹(<em>S</em>)-coordinated pyridine-2-thiolato and κ²(N)- chelating phen or bipy complexes [Ru(CO)₂(SnPh₃)(κ²-phen)-{κ¹-(<em>S</em>)-pyS}] (<strong>8</strong>) and [Ru(CO)₂(SnPh₃)(κ²-bipy){κ¹-(<em>S</em>)-pyS}] (<strong>9</strong>), respectively. Heterobifunctional monophosphines, such as tri(2-furyl)phosphine (PFu₃) and tris(2-thienyl)phosphine (PTh₃), and diphosphines such as dppm [bis(diphenylphosphino)methane] react with <strong>1</strong> to give homologous compounds [Ru(CO)₂(SnPh₃)(PFu₃)(κ²-pyS)] (<strong>10</strong>), [Ru(CO)₂(SnPh₃)(PTh₃)(κ²-pyS)] (<strong>11</strong>) and [Ru(CO)₂(SnPh₃)(κ¹-dppm)(κ²-pyS)] (<strong>12</strong>), respectively, in which the pyS ligands chelate through the S and N atoms. All the new compounds, <strong>5</strong>–<strong>12</strong>, were characterized based on their elemental analyses, IR, and NMR spectroscopy. In addition, the molecular structures of four representative compounds (<strong>5</strong>, <strong>8</strong>, <strong>10</strong>, and <strong>12</strong>) were unambiguously established by single-crystal X-ray diffraction analysis. The bonding in these complexes, together with starting dimers <strong>1</strong> and <strong>2</strong>, has been investigated by electronic structure calculations.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117653"},"PeriodicalIF":2.4,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The performance of Ag2S/X (X: Co and Ni) nanocrystals as counter electrodes in dye-sensitized solar cells","authors":"Sultan Suleyman Ozel ,&nbsp;Esen Dagasan Bulucu ,&nbsp;Adem Sarilmaz ,&nbsp;Faruk Ozel","doi":"10.1016/j.poly.2025.117658","DOIUrl":"10.1016/j.poly.2025.117658","url":null,"abstract":"<div><div>In the present study, Silver sulfide (Ag₂S)-based nanocrystals (NCs) were synthesized by employing a facile hot injection method. These NCs are utilized as counter electrodes on dye-sensitized solar cells (DSSCs), representing a smart approach that utilizes these NCs as catalysts instead of platinum (Pt) for the first time. The study provides a comparative analysis of the performance of Ag₂S-based counter electrodes (CEs) in DSSCs technologies the traditionally compared Pt-based electrodes under identical conditions. The findings showed that the Ag₂S-based DSSCs exhibited a power conversion efficiency (ƞ) that was approximately 5.2 % higher than that of the platinum-based DSSCs. Consequently, the results of this study demonstrate that Ag₂S-based NCs possess the potential to function as novel counter electrode materials for low-cost, Pt-free solar cells. Moreover, the results of this study bear considerable implications for the development of cost-effective and sustainable solar energy solutions. The advent of Ag₂S-based NCs signifies a significant milestone in the quest for sustainable and efficient energy solutions. This study also invites further exploration into other potential material combinations and synthesis methods that could enhance the properties and performance of DSSCs.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117658"},"PeriodicalIF":2.4,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A DFT investigation of beryllium oxide (Be12O12) as a nanocarrier for dacarbazine anticancer drug","authors":"Aya H.H. Mahmoud ,&nbsp;Lamiaa A. Mohamed ,&nbsp;Peter A. Sidhom ,&nbsp;Jabir H. Al-Fahemi ,&nbsp;Mahmoud A.A. Ibrahim","doi":"10.1016/j.poly.2025.117657","DOIUrl":"10.1016/j.poly.2025.117657","url":null,"abstract":"<div><div>Dacarbazine (DZ) is an FDA-approved chemotherapy drug widely used for cancer treatment; nevertheless, poor solubility and bioavailability limit its effectiveness. Nanocarriers have emerged as an effective approach to the targeted anticancer drug delivery processes. Herein, the effectiveness of the beryllium oxide (Be₁₂O₁₂) nanocarrier toward adsorbing the Dacarbazine (DZ) anticancer drug was systematically investigated using density functional theory calculations. From energy outcomes, negative interaction (<em>E</em>_int) and adsorption (<em>E</em>_ads) energies were observed for the optimized DZ⋯Be₁₂O₁₂ complex within configurations A–F. In particular, configuration A had the most favorable <em>E</em>_int and <em>E</em>_ads with values of −55.53 and −34.32 kcal/mol, respectively. Notably, the studied adsorption process within the DZ⋯Be₁₂O₁₂ complex was controlled by electrostatic forces as reported by symmetry-adapted perturbation theory analysis. Besides, the noncovalent interaction index revealed attractive interactions within the studied DZ⋯Be₁₂O₁₂ complex. Frontier molecular orbitals (FMOs) theory affirmed the occurrence of the adsorption process within the studied DZ⋯Be₁₂O₁₂ complex by means of the molecular orbitals distributions. Accordingly, the calculated reactivity descriptors of Be₁₂O₁₂ changed following the DZ adsorption process. The calculated thermodynamic parameters confirmed the spontaneity and exothermicity of the studied configurations A–F. Observable alterations in the generated Raman and IR spectra provided further evidence about the favorable DZ adsorption process over Be₁₂O₁₂. Besides, negative adsorption and solvation energies of the studied configurations A–F highlighted the favorable impact of water on the studied DZ adsorption process over Be₁₂O₁₂. By the end, the off-loading of DZ from the surface of Be₁₂O₁₂ was affirmed by a relatively short recovery time of all studied configurations. Overall, the outcomes underscored the applicability of Be₁₂O₁₂ as a nanocarrier in the drug delivery process, precisely for DZ anticancer drug.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117657"},"PeriodicalIF":2.4,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144524139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel Sr2Ni(BO3)2 orthoborate with enhanced photocatalytic efficiency for dye degradation","authors":"Fatima-Ezzahra N'Faoui ,&nbsp;Lahcen Boudad ,&nbsp;M'hamed Taibi ,&nbsp;Abdellah El Boukili","doi":"10.1016/j.poly.2025.117656","DOIUrl":"10.1016/j.poly.2025.117656","url":null,"abstract":"<div><div>A novel orthoborate, Sr₂Ni(BO₃)₂, was synthesized using a conventional solid-state reaction as a highly efficient UV-active photocatalyst with distinct structural and optical advantages over conventional materials. Unlike typical photocatalysts, its monoclinic crystal structure and nanoneedle-like morphology (confirmed by XRD/SEM) promote enhanced surface reactivity and charge separation, while its dual bandgap (3.92 eV indirect, 4.51 eV direct) enables broad UV absorption. The photocatalytic performance of Sr₂Ni(BO₃)₂ was evaluated under UV irradiation for the degradation of crystal violet (CV) and methylene blue (MB) dyes. The material demonstrated excellent photocatalytic efficiency and near-complete degradation of dyes, with up to 99 % CV degradation within 150 min using 0.2 g of the catalyst. For MB, 96 % degradation was achieved within 5 h using 0.4 g of the catalyst. Kinetic analysis revealed a two-step process for CV degradation, driven by rapid adsorption followed by a slower degradation phase. In contrast, MB degradation followed a one-step mechanism with steady kinetics. The Langmuir-Hinshelwood model and pseudo-second-order kinetics provided the best fit for the experimental data, highlighting chemisorption as the dominant mechanism in the degradation process. These results highlight the potential of Sr₂Ni(BO₃)₂ as an efficient and versatile photocatalyst for wastewater treatment, particularly for the removal of organic dyes.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117656"},"PeriodicalIF":2.4,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144510886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Two novel tetranuclear Ni(II)-based compounds constructed by polydentate Schiff base ligands: Structures, antibacterial activities and interaction with DNA","authors":"Yan-Hong Li ,&nbsp;Dong-Xiao Han ,&nbsp;Jia-Tong Liu ,&nbsp;Wen-Juan Li ,&nbsp;Dong-Ni An ,&nbsp;Mei-Hui Yao ,&nbsp;Mei-Zhen Ao ,&nbsp;Jin-Ling Wang ,&nbsp;Ya-Juan Lv ,&nbsp;Xiao-Yan Xin ,&nbsp;Zhi-Qiang Wang","doi":"10.1016/j.poly.2025.117660","DOIUrl":"10.1016/j.poly.2025.117660","url":null,"abstract":"<div><div>Two new and interesting tetranuclear Ni((II)-based compounds: [Ni₄(L1)₄(C₂H₅OH)₃(H₂O)] (<strong>1</strong>) and [Ni₄(L2)₂(<em>μ</em>₃-CH₃O)₂(CH₃OH)₂]·2CH₃OH (<strong>2</strong>) have been synthesized via the solvothermal method by using two different polydentate Schiff base ligands (H₂L1 = (E)-2-(((4-bromo-2-(hydroxymethyl)phenyl)imino)methyl)-4-methylphenol and H₃L2 = 6,6′-((1E,1′E)-((2-hydroxypropane-1,3-diyl)bis(azaneylylidene))bis(methaneylylidene))bis(4-bromo-2-methoxyphenol)) reacting with Ni(Ac)₂·4H₂O. X-ray diffraction studies reveal that compound <strong>1</strong> belongs to monoclinic space group <em>P2/c</em> and compound <strong>2</strong> belongs to monoclinic space group <em>C 2/c.</em> Compound <strong>1</strong> mainly contains a cubane Ni₄O₄ core, while compound <strong>2</strong> mainly contains a Ni₄O₆ core forming two defective cubane structures. The antibacterial activity of the ligand H₂L1, H₃L2 and compounds <strong>1</strong> and <strong>2</strong> against four species of bacteria <em>B. subtilis</em>, <em>C. albicans</em>, <em>E. coli</em>, and <em>S. aureus</em> were tested respectively. The interaction between Ni₄ compounds <strong>1</strong>, <strong>2</strong> and calf thymus DNA were studied and the results revealed that compounds <strong>1</strong> and <strong>2</strong> were mainly intercalated with calf thymus DNA.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117660"},"PeriodicalIF":2.4,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation of closo-decaborate by pyrolysis of tetraethylammonium borohydride: Revision and optimization for large-scale production","authors":"Artem M. Mishchenko ,&nbsp;Yulian L. Lishchenko ,&nbsp;Andriy V. Kozytskiy ,&nbsp;Kateryna M. Konysheva ,&nbsp;Yulia A. Satska ,&nbsp;Serhiy V. Ryabukhin ,&nbsp;Dmytro M. Volochnyuk ,&nbsp;Sergey V. Kolotilov ,&nbsp;Yuliya V. Rassukana","doi":"10.1016/j.poly.2025.117646","DOIUrl":"10.1016/j.poly.2025.117646","url":null,"abstract":"<div><div>Several methods for the preparation of <em>closo</em>-decaborate ([B₁₀H₁₀]²⁻ as polyalkylammonium salts) – a key compound for the synthesis of carborane – by pyrolysis of tetraethylammonium borohydride were examined. The studied reactions included variations in decomposition temperature, liquid medium, pressure and reaction time. The products were analyzed by ¹¹B and ¹H NMR spectroscopy, and, in some cases, by IR-spectroscopy. It was found that pyrolysis of Et₄NBH₄ in suspension in silicone fluid led to the mixtures of (Et₄N)₂[B₁₀H₁₀] and (Et₄N)₂[B₁₂H₁₂]. Pyrolysis of Et₄NBH₄ in <em>n</em>-decane or decalin resulted in Et₄N[B₃H₈] as a primary product. An increase of reaction time in <em>n</em>-decane or both time and temperature in decalin yielded the mixture of (Et₄N)₂[B₁₀H₁₀], (Et₄N)₂[B₁₂H₁₂] and other compounds. It was shown that the degree of conversion of Et₄NBH₄ into Et₄N[B₃H₈] on time in <em>n</em>-decane at 174 °C and decalin at 180 °C linearly depends on time. Several methods for purification of <em>closo</em>-decaborate from other pyrolysis products were checked. A synthetic procedure for preparation of <em>closo</em>-decaborate from 60 g of Et₄NBH₄ was proposed, yielding 2.85 g of (Bu₃NH)₂[B₁₀H₁₀] (95 % purity) in one run.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"279 ","pages":"Article 117646"},"PeriodicalIF":2.4,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}