Polyhedron最新文献_第4页

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-26 DOI: 10.1016/j.poly.2024.117275

Hatice Gamze Sogukomerogullari , Eyüp Başaran , Remziye Aysun Kepekçi , Burçin Türkmenoğlu , Ahmet Oral Sarıoğlu , Muhammet Köse

{"title":"Novel europium(III), terbium(III), and gadolinium(III) Schiff base complexes: Synthesis, structural, photoluminescence, antimicrobial, antioxidant, and molecular docking studies","authors":"Hatice Gamze Sogukomerogullari , Eyüp Başaran , Remziye Aysun Kepekçi , Burçin Türkmenoğlu , Ahmet Oral Sarıoğlu , Muhammet Köse","doi":"10.1016/j.poly.2024.117275","DOIUrl":"10.1016/j.poly.2024.117275","url":null,"abstract":"<div><div>Three lanthanide (III) complexes, L-Eu, L-Tb, and L-Gd, were synthesized using a Schiff base ligand (H2L) composed of (2,2′-(thiophene-2,5-diylbis(methaneylyl-idene))bis(azaneylyl-idene))diphenol. Complexes with the generic formula LnL(Cl)(H2O)·xH2O, where L is the ligand, was studied using elemental analysis, spectrum analysis (IR, mass- UV–Vis), and molar conductivity. Next, the photoluminescence characteristics of the lanthanide complexes were investigated. An assessment was conducted to ascertain the antioxidant activity of the synthetic compounds compared with that of the stable free radical DPPH. The antibacterial activity of the Schiff base metal complexes was assessed against a strain of yeast as well as against a number of Gram-positive and Gram-negative bacteria. Computational studies were also performed to elucidate the mechanisms of the antimicrobial and antioxidant effects. In molecular docking, 1LL9, 6J2O, 3JPU, 2MBR, and 1HD2 crystal structures were determined as targets and the docking score values of H2L, L-Tb, L-Gd, and L-Eu compounds for these targets were calculated.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"265 ","pages":"Article 117275"},"PeriodicalIF":2.4,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653683","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}

引用次数: 0

New Co(II) complexes of 5-nitroorotate with imidazole or N-methylimidazole co-ligands: Crystal and molecular structures, vibrational spectra and antimicrobial activities 带有咪唑或 N-甲基咪唑共配体的 5-硝基烟酸新 Co(II) 复合物：晶体和分子结构、振动光谱和抗菌活性

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-24 DOI: 10.1016/j.poly.2024.117274

Katarzyna Helios , Anna Kedziora , Tamara J. Bednarchuk

{"title":"New Co(II) complexes of 5-nitroorotate with imidazole or N-methylimidazole co-ligands: Crystal and molecular structures, vibrational spectra and antimicrobial activities","authors":"Katarzyna Helios , Anna Kedziora , Tamara J. Bednarchuk","doi":"10.1016/j.poly.2024.117274","DOIUrl":"10.1016/j.poly.2024.117274","url":null,"abstract":"<div><div>Two novel Co(II) complexes of 5-nitroorotate with imidazole (ImH), [Co(5-NO2HOr)(H2O)2(ImH)2] (1) and N-methylimidazole (N-MeIm), [Co(5-NO2HOr)(H2O)2(N-MeIm)2] (2) have been synthesized and characterized by single crystal X-ray diffraction, PXRD, FT-IR and Raman spectroscopy, as well as elemental and thermal analyses. Both complexes crystallize in the monoclinic system (space group P21/c). The cobalt(II) ion is chelated by the 5-nitroorotate dianion through the carboxylate oxygen (O1) and the deprotonated pyrimidine nitrogen (N1) atoms. Two monodentate co-ligands, (ImH) in (1) or (N-MeIm) in (2), and two water molecules in cis conformation complete a distorted octahedral coordination sphere. Strong intermolecular O–H···O and N–H···O hydrogen bonds as well as weak N–O···π and C–H···π interactions, promote the crystal cohesion. The Hirshfeld surface analysis has been performed. Detailed assignment of the characteristic bands in the IR and Raman spectra, along with the thermogravimetric studies, have provided further evidence for the nature of bonding in these compounds. Additionally, both complexes have been investigated in vitro for their activity against selected bacteria: Gram-negative (E. coli ATCC 11229, P. aeruginosa ATCC 27853), Gram-positive (S. aureus ATCC 6538), and yeast (C. albicans ATCC 10231) under aerobic conditions. Moreover, their activity against bacteria that can constitute pathogens (E. coli ATCC 11229) or the probiotic strain (L. rhamnosus GG) has been tested under anaerobic conditions.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"266 ","pages":"Article 117274"},"PeriodicalIF":2.4,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142702196","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}

引用次数: 0

Magnesium 4, 5, and 6 coordinate complexes with ligands bound via sp or sp2 hybridized atoms 通过 sp 或 sp2 杂化原子结合配体的 4、5 和 6 坐标镁配合物

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-24 DOI: 10.1016/j.poly.2024.117257

Annabel Rae, Alan R. Kennedy, Stuart D. Robertson

{"title":"Magnesium 4, 5, and 6 coordinate complexes with ligands bound via sp or sp2 hybridized atoms","authors":"Annabel Rae, Alan R. Kennedy, Stuart D. Robertson","doi":"10.1016/j.poly.2024.117257","DOIUrl":"10.1016/j.poly.2024.117257","url":null,"abstract":"<div><div>As a metallic element of high natural abundance, magnesium finds a wide range of uses in both stoichiometric and more recently catalytic applications. This often takes advantage of the basic or nucleophilic properties of its compounds or their ability to co-complex with other organometallic compounds. However, the homoleptic chemistry of Mg(II) is heavily skewed towards alkyl and aryl ligands bound via sp2 and sp3 hybridized atoms. Here, we report our combined NMR spectroscopic and X-ray crystallographic study into much rarer alternative THF solvates of homoleptic magnesium complexes using ligands which bind via sp (alkynyl) and sp2 (imido) atoms. Specifically, we exploit the high acidity of terminal alkynes and diphenylacetonitrile to prepare tetra-solvated distorted octahedral complexes Mg(C≡CC6H4R-p)2(THF)4 (R = Me, CF3) and Mg(N=C=CPh2)2(THF)4 starting from the commercial alkyl reagent MgBu2. Adopting a similar deprotonative strategy using benzophenoneimine Ph2C=NH affords the heteroleptic trinuclear complex Mg3(N=CPh2)4nBu2(THF)2 with distorted tetrahedral Mg centres. Related imidomagnesium halide complexes can be accessed either by deprotonation of the imine with a Grignard reagent, or nucleophilic addition of a Grignard reagent to a nitrile, but these unusual five-coordinate complexes are unresponsive to a 1,4-dioxane induced Schlenk equilibrium shift. Employing a higher reflux temperature switching from a THF to a toluene medium permits access to the THF solvate of a homoleptic imido complex which also possesses a trinuclear constitution in Mg3(N=CPh2)6(THF)2.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"266 ","pages":"Article 117257"},"PeriodicalIF":2.4,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142702643","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of pyrazolopyrano pyrimidines via one-pot solvent free greener approach utilizing lanthanum trifluoroacetate and trichloroacetate Lewis acids supported on mesoporous silica: An experimental and DFT studies 利用介孔二氧化硅支撑的三氟乙酸镧和三氯乙酸路易斯酸，通过无溶剂绿色方法合成吡唑并吡喃嘧啶：实验和 DFT 研究

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-24 DOI: 10.1016/j.poly.2024.117273

Dnyaneshwar Purushottam Gholap, Rohini Suradkar, Ramdas Huse, M.K. Lande

引用次数: 0

Conjugated 1,3-diketone calix[4]arenes: synthesis, complexation and structure-dependent sensitizing of Eu3+-luminescence 共轭 1,3-二酮钙[4]烯：Eu3+ 发光的合成、复合和结构致敏

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-23 DOI: 10.1016/j.poly.2024.117271

Sergey N. Podyachev , Svetlana N. Sudakova , Anastasiya E. Shvedova , Ilya D. Deltsov , Alexey N. Masliy , Gulnaz Sh. Mambetova , Victor V. Syakaev , Ivan M. Vatsouro , Alexander N. Gorbunov , Stanislav I. Bezzubov , Dmitry V. Lapaev , Andrey M. Kuznetsov , Vladimir V. Kovalev , Asiya R. Mustafina

{"title":"Conjugated 1,3-diketone calix[4]arenes: synthesis, complexation and structure-dependent sensitizing of Eu3+-luminescence","authors":"Sergey N. Podyachev , Svetlana N. Sudakova , Anastasiya E. Shvedova , Ilya D. Deltsov , Alexey N. Masliy , Gulnaz Sh. Mambetova , Victor V. Syakaev , Ivan M. Vatsouro , Alexander N. Gorbunov , Stanislav I. Bezzubov , Dmitry V. Lapaev , Andrey M. Kuznetsov , Vladimir V. Kovalev , Asiya R. Mustafina","doi":"10.1016/j.poly.2024.117271","DOIUrl":"10.1016/j.poly.2024.117271","url":null,"abstract":"<div><div>This work presents new type of bis-1,3-diketone calix[4]arene derivatives, in which the chelate groups are directly conjugated through the carbonyl carbon atom with aromatic fragments of calix[4]arene, and their lower rims bear four propoxy groups or pairs of hydroxy and propoxy groups. Tetrapropoxy-calix[4]arene is synthesized by acylation of magnesium enolates of a calix[4]arene ketone with 1-benzoylbenzotriazoles, and the dipropoxy analogue is obtained by bromination of bis(chalcone)-calix[4]arene, followed by methanolysis and hydrolysis. Significant conjugation of 1,3-diketo groups with the π-system of calix[4]arene is revealed for calixarenes of both types. Analysis of complexes formed by the ligands using the UV–Vis and NMR diffusion methods in combination with DFT calculations makes it possible to identify differences in the modes of complex formation of di- and tetrapropoxy- substituted ligands. It is demonstrated that a more enhanced sensibilization of Eu3+-luminescence in complexes with dipropoxy-calix[4]arene compared to that for complexes with tetrapropoxy-counterpart correlates with the formation of a tetrameric structure, in which the binding of Eu3+ ions does not disturb the conjugation of 1,3-diketonate moieties with aromatic calix[4]arene fragments. This is quite different from the significant disturbance of conjugation during intramolecular bis-chelation of Eu3+ ion by 1,3-diketo groups of tetraalkyl substituted ligand.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117271"},"PeriodicalIF":2.4,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142552071","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}

引用次数: 0

Synthesis, characterization, and cytotoxicity studies of diimine derivatives and their ruthenium(II)-p-cymene complexes 二亚胺衍生物及其对伞花烃钌(II)配合物的合成、表征和细胞毒性研究

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-23 DOI: 10.1016/j.poly.2024.117269

Alicia Davila-Silva , Mónica Martínez-Estévez , Aida Lorenzo , Soledad García-Fontán , Ezequiel M. Vázquez-López

{"title":"Synthesis, characterization, and cytotoxicity studies of diimine derivatives and their ruthenium(II)-p-cymene complexes","authors":"Alicia Davila-Silva , Mónica Martínez-Estévez , Aida Lorenzo , Soledad García-Fontán , Ezequiel M. Vázquez-López","doi":"10.1016/j.poly.2024.117269","DOIUrl":"10.1016/j.poly.2024.117269","url":null,"abstract":"<div><div>The reaction of five di-imines obtained by condensation of etilendiamine with 4-hydroxybenzaldehyde (L1), 2,4-dihydroxibenzaldehyde (L2) and 1-(2,4-dihydroxyphenyl)ethan-1-one (L3) or, condensations of glyoxal with 4-aminophenol (L4) and 4-amino-3-fluorphenol (L5) with [Ru2(Cl)4(η6-p-cymene)2] was studied. In absence of silver salts, four cationic complexes of formula [RuCl(η6-p-cymene)(Ln)]X where n = 1, 3, 4 and X = Cl and, n = 5 and X = PF6 could be isolated as pure solid materials. The complexes were characterized by different spectroscopic techniques and the X-ray structures of the L1 hydrate and its complex [RuCl(η6-p-cymene)(L1)]Cl were also determined. These studies confirm the N,N’-bidentate nature of the ligand L1 and the pseudo-octahedral geometry of the ruthenium coordination environment in the complex. Furthermore, the complex derived from L3, shows a potent cytotoxic activity against tumor cell line A549.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117269"},"PeriodicalIF":2.4,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Promising catalysts for aquatic pollutants degradation via persulfate activation: Insight into MOFs materials based on category, preparation and application 通过过硫酸盐活化降解水生污染物的前景广阔的催化剂：根据类别、制备和应用深入了解 MOFs 材料

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117267

Rongyu Zhang, Haibo Li, Yilin Bai, Ting Ma, Yu Shang

{"title":"Promising catalysts for aquatic pollutants degradation via persulfate activation: Insight into MOFs materials based on category, preparation and application","authors":"Rongyu Zhang, Haibo Li, Yilin Bai, Ting Ma, Yu Shang","doi":"10.1016/j.poly.2024.117267","DOIUrl":"10.1016/j.poly.2024.117267","url":null,"abstract":"<div><div>Deep purification of toxic pollutants in water requires more selective and efficient catalytic materials, when heterogeneous catalysis process is the first choice. Metal-Organic Frameworks (MOFs) have demonstrated high efficiency in catalysis due to their unique properties, including a large specific surface area, numerous active sites, and easily adjustable structure. These characteristics greatly improve the degradation efficiency of pollutants in water. A thorough understanding of the regulation methods for MOFs materials, the mechanisms of oxidant activation, and the influence of reaction parameters is crucial for improving their catalytic performance as heterogeneous catalysts. This study systematically investigates, for the first time, the potential of catalysts derived from MOFs in the degradation of water pollutants through persulfate activation, with a particular focus on various types of MOF composites. In contrast to previous research, this article presents an innovative approach by proposing the application of MOFs in both single-atom and multi-atom catalytic systems. This review discusses the various types of MOFs used as heterogeneous catalysts and the synthesis and regulation methods for different types of catalysts. It summarizes the applications of MOFs in environmental catalysis, with a particular focus on persulfate (PS) activation systems, elucidates the mechanisms by which MOFs activate PS, and examines the effects of reaction parameters on MOFs catalysts. Furthermore, it anticipates future research trends and highlights potential challenges and opportunities for MOFs as catalysts.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117267"},"PeriodicalIF":2.4,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531346","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}

引用次数: 0

Development of tripeptide-cyclotriphosphazene derivatives: In vitro cytotoxicity, genotoxicity studies and molecular docking analysis within ovarian and prostate cancer cell line receptors 开发三肽-环三磷酸嗪衍生物：卵巢癌和前列腺癌细胞系受体的体外细胞毒性、遗传毒性研究和分子对接分析

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117261

Alpaslan Kaplan , Eray Çalışkan , İrfan Çapan , Suat Tekin , Mohammad N. Hassan , Mohammed T. Qaoud , Kenan Koran , Süleyman Sandal , Ahmet Orhan Görgülü

{"title":"Development of tripeptide-cyclotriphosphazene derivatives: In vitro cytotoxicity, genotoxicity studies and molecular docking analysis within ovarian and prostate cancer cell line receptors","authors":"Alpaslan Kaplan , Eray Çalışkan , İrfan Çapan , Suat Tekin , Mohammad N. Hassan , Mohammed T. Qaoud , Kenan Koran , Süleyman Sandal , Ahmet Orhan Görgülü","doi":"10.1016/j.poly.2024.117261","DOIUrl":"10.1016/j.poly.2024.117261","url":null,"abstract":"<div><div>Peptide-phosphazene compounds are important compounds of growing interest in biomedical research and have potential therapeutic effects. The tripeptide-cyclotriphosphazenes conjugates were synthesized and analyzed for their molecular docking analysis, visualizing their binding profiles within various cancer cell line receptors and tested in vitro cytotoxic and genotoxic properties. Determining in vitro cytotoxic studies of obtained compounds displayed cytotoxic effect against two selected human cancer cell lines, including ovarian (A2780) and prostate (PC-3), cancer cells. The compound DTAP demonstrated significantly higher efficacy at 100 µM in the PC-3 cancer cell line compared to the reference drug docetaxel at 50 µM. Among the tripeptide-phosphazene conjugtates, DTGG demonstrates the most promising anticancer activity with a logIC50 of 1.23 µM, forming five hydrogen bonds and a favorable salt bridge interaction, along with several hydrophobic interactions, thereby stabilizing its binding within the human ovarian tumor domain based on molecular docking analysis. The derivative DTGP emerges as the most potent among the DTG derivatives, achieving a ΔG model value of −108 kcal/mol, primarily due to a π-cationic interaction with the LYS204 amino acid in chain C, which significantly enhances its binding affinity. Additionally, DNA damage studies on human ovarian and prostate cancer cell lines determined that cell death due to DNA damage was the basis of the decrease in cell viability. These results support the evaluation of the compounds as potential drug candidates.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117261"},"PeriodicalIF":2.4,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531448","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}

引用次数: 0

A hexanuclear Iridium(III) cluster for histidine-induced singlet oxygen and superoxide radicals generation 组氨酸诱导单线态氧和超氧自由基生成的六核铱(III)团簇

IF 2.4 3区化学

Polyhedron Pub Date : 2024-10-22 DOI: 10.1016/j.poly.2024.117264

Dan Yang , Meng Zhong , Zhiguo Zhou , Xu Chen

引用次数: 0