IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-15 DOI: 10.1016/j.poly.2025.117495

Poonam Rani, Vandana, Karampreet Kaur, Babaldeep Kaur, Kamal Nain Singh, Amarjit Kaur, Gurjaspreet Singh, Sudha Malik, Jigmet Angmo, Pawan

引用次数: 0

Sodium borohydride hydrolysis for hydrogen generation over Mn-BDC and MnCo-BDC (BDC – 1,4-benzene-dicarboxylate) coordination polymers

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-12 DOI: 10.1016/j.poly.2025.117493

Bárbara Stefany Lima da Silva , Milena Kowalczuk Manosso Amorim , Elibe Silva Souza , Maria Alaide de Oliveira , Ohanna Maria Menezes Madeiro da Costa , Bráulio Silva Barros , Joanna Kulesza

{"title":"Sodium borohydride hydrolysis for hydrogen generation over Mn-BDC and MnCo-BDC (BDC – 1,4-benzene-dicarboxylate) coordination polymers","authors":"Bárbara Stefany Lima da Silva , Milena Kowalczuk Manosso Amorim , Elibe Silva Souza , Maria Alaide de Oliveira , Ohanna Maria Menezes Madeiro da Costa , Bráulio Silva Barros , Joanna Kulesza","doi":"10.1016/j.poly.2025.117493","DOIUrl":"10.1016/j.poly.2025.117493","url":null,"abstract":"<div><div>Catalysts play a crucial role in enhancing the efficiency and rate of hydrogen release from sodium borohydride (NaBH4) hydrolysis. In this work, Mn-BDC (BDC – 1,4-benzene dicarboxylate) Coordination Polymer (CP) was synthesized via an efficient sonochemical method and posteriorly used for the preparation of the bimetallic MnCo-BDC Coordination Polymer via the wet impregnation method. The materials were characterized by the FTIR, PXRD, SEM, and TGA methods, indicating that both samples are isostructural. The prepared materials were investigated as novel active heterogeneous catalysts for hydrogen generation from sodium borohydride. The bimetallic MnCo-BDC sample showed enhanced catalytical performance compared to the Mn-BDC counterpart, with an excellent low activation energy of 12.4 kJ mol−1. Furthermore, this material maintained its activity for at least five catalytic reaction cycles.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117493"},"PeriodicalIF":2.4,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632099","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

Structure search for B7Cr2 clusters: Inverse sandwich structure for the global minimum

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-11 DOI: 10.1016/j.poly.2025.117486

P.L. Rodríguez-Kessler , Alvaro Muñoz-Castro

{"title":"Structure search for B7Cr2 clusters: Inverse sandwich structure for the global minimum","authors":"P.L. Rodríguez-Kessler , Alvaro Muñoz-Castro","doi":"10.1016/j.poly.2025.117486","DOIUrl":"10.1016/j.poly.2025.117486","url":null,"abstract":"<div><div>In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math>Cr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>). The results show that the most stable structure is a bipyramidal configuration formed by a B<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math> ring coordinated with two Cr atoms, similar to recently reported B<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math>M<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> analogues. The most stable clusters favor doublet states, while higher-spin states compete closely with the most stable configurations. The stability favors a decrease in the effective coordination number but an increase in the average bond distances. The results based on bonding orbital analyses show that the coordination of the Cr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> dimer into the B<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math> ring involves both orbital and electrostatic stabilization. The structural and electronic properties exhibit notable differences between the global minimum and the higher energy isomers. Additionally, the results of AdNDP bonding analysis and NICS indicate a deshielding region at the center of the structure with long-range characteristics, highlighting the antiaromatic nature of B<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math>Cr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117486"},"PeriodicalIF":2.4,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643468","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

Isostructural square planar mononuclear copper(II) and nickel(II) complexes: Catecholase and phenoxazinone synthase activity, protein and DNA-binding insights, and molecular docking

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-11 DOI: 10.1016/j.poly.2025.117492

Bilash Chandra Roy , Ernest Debbarma , Dipanwita Chakraborty , Biswajit Dey , Dipmalya Basak , Susanta Ghanta , Tufan Singha Mahapatra

{"title":"Isostructural square planar mononuclear copper(II) and nickel(II) complexes: Catecholase and phenoxazinone synthase activity, protein and DNA-binding insights, and molecular docking","authors":"Bilash Chandra Roy , Ernest Debbarma , Dipanwita Chakraborty , Biswajit Dey , Dipmalya Basak , Susanta Ghanta , Tufan Singha Mahapatra","doi":"10.1016/j.poly.2025.117492","DOIUrl":"10.1016/j.poly.2025.117492","url":null,"abstract":"<div><div>Two new isostructural mononuclear [Cu(L)2] (1) and [Ni(L)2] (2) complexes (where ligand: (3-ethoxypropyl)imino) methyl)naphthalene-2-ol) were synthesized and characterized using various spectroscopic and structural characterizations. Single-crystal X-ray diffraction analysis unveiled that both the complexes (1 and 2) manifest an ideal square planar geometry surrounding the Cu(II) and Ni(II) metal ions, arises from the coordination of the N2O2 donor atoms from two deprotonated Schiff base ligands HL. TD-DFT analysis was conducted to gain better insight into the electronic properties of the ligand HL and its complexes 1 and 2. Among these two complexes, only [Cu(L)2] (1) demonstrates catalytic oxidation reactivity towards the model substrates, 3,5-di-tert-butyl-catechol and o-aminophenol, effectively mimicking the enzymes catechol oxidase and phenoxazinone synthase, respectively, with turnover numbers (kcat) of 32.40 h−1 and 9.59 h−1 in MeOH. Furthermore, the efficacy of the protein binding interaction of the ligand HL and complexes 1 and 2 with bovine serum albumin (BSA), human serum albumin (HSA), and DNA was investigated at the atomistic level. The simulation analysis suggested that [Ni(L)2] (2) complex binds more strongly with BSA, HSA and DNA than the HL and [Cu(L)2] (1) with the binding energies of −8.88, −11.88 and −8.73 kcal/mole.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117492"},"PeriodicalIF":2.4,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627968","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

Sulfated zirconia supported on nickel with TBHP for the selective oxidation of veratryl alcohol to veratraldehyde

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-11 DOI: 10.1016/j.poly.2025.117489

P. Tamizhdurai , V.L. Mangesh , C. Kavitha , G. Shoba , S. Padmanabhan , Ganesan Subbiah , Amel Gacem , Neeraj Kumar Shukla , Sultan Alshehery , Ghadah Shukri Albakri , Maha A. Alreshidi , Krishna Kumar Yadav

{"title":"Sulfated zirconia supported on nickel with TBHP for the selective oxidation of veratryl alcohol to veratraldehyde","authors":"P. Tamizhdurai , V.L. Mangesh , C. Kavitha , G. Shoba , S. Padmanabhan , Ganesan Subbiah , Amel Gacem , Neeraj Kumar Shukla , Sultan Alshehery , Ghadah Shukri Albakri , Maha A. Alreshidi , Krishna Kumar Yadav","doi":"10.1016/j.poly.2025.117489","DOIUrl":"10.1016/j.poly.2025.117489","url":null,"abstract":"<div><div>Verataldehyde has been used as a precursor for different kinds of industry-related products, including odorants, flavourings, and medicines. The foremost objective of this endeavour is to oxidize veratryl alcohol (VA) into veratraldehyde (VAld). All the reactions were carried out in a continuous-process reactor. A metallic catalyst with the Ni/SO4/ZrO2 ratios were formed using the wet impregnation technique. These metals were added to the synthesized zirconium oxychloride, or ZrO2, which has a high mesoporous character. Characterization of the catalysts was done with HR-TEM, BET, FT-IR, TGA, and XRD. Through catalyst optimization, the continuous flow reactor parameters (pressure, temperature, reaction time, and WHSV−1) have been adjusted to maximize VA conversion and selectivity. The following were the ideal conditions for the catalytic reaction of Ni/SO4/ZrO2: 90 °C, 10 bar of pressure, 3.2 g of catalyst, and 4 mL tert-Butyl hydroperoxide (TBHP) solvent. As a result, the reaction exhibited 100 % selectivity and a higher conversion rate. Even after five reaction runs, the catalyst maintained a 99 % yield, demonstrating both its stability and reusability. The conversion of VA to VAld can be commercially exploited through continuous reaction studies. Additionally, waste products were used to synthesise catalytic support, and the metal components are considerably cheaper than noble metals.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117489"},"PeriodicalIF":2.4,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632100","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

Hydroxyapatite-loaded cobalt nanoparticles catalyze the 5-hydroxymethylfurfural green oxidation to 2,5-furandicarboxylic acid under mild conditions

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-09 DOI: 10.1016/j.poly.2025.117490

Yadong Song , Kun Gao , Luxiao Zhou , Huahua Yu , Ronge Xing , Song Liu , Pengcheng Li , Yukun Qin

{"title":"Hydroxyapatite-loaded cobalt nanoparticles catalyze the 5-hydroxymethylfurfural green oxidation to 2,5-furandicarboxylic acid under mild conditions","authors":"Yadong Song , Kun Gao , Luxiao Zhou , Huahua Yu , Ronge Xing , Song Liu , Pengcheng Li , Yukun Qin","doi":"10.1016/j.poly.2025.117490","DOIUrl":"10.1016/j.poly.2025.117490","url":null,"abstract":"<div><div>A feasible scheme for the aerobic oxidation of 5-hydroxymethylfurfural (HMF) to FDCA without the addition of any soluble base is proposed. The nano catalysts were prepared by loading the common non-precious metal cobalt with the emerging acid-base mineral hydroxyapatite, and sodium hypochlorite (Sodium hypochlorite) and water were used as the oxidant and solvent, respectively, to produce FDCA with a yield of 73.7 % under alkali-free, ambient temperature and pressure (30 °C, air pressure) conditions for only 1 h. The main reaction parameters, such as the loading amount of Co/HAP, the content of sodium hypochlorite, the reaction temperature, and the reaction time, were systematically investigated. Main reaction parameters. From the preparation of catalyst to the catalytic conversion of HMF, the principle of green chemistry was fully adhered to, and the activity of the catalyst remained stable after the secondary activation, which successfully realized the catalytic conversion of HMF without adding extra alkali and with low energy consumption.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117490"},"PeriodicalIF":2.4,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627969","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, structures and biological activities of two butterfly-shaped Yb4 complexes

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-08 DOI: 10.1016/j.poly.2025.117473

Feng-Jiao Chen , Yan-Ni Ling , Ke-Yi Wang , Yu-Qing Yao , Wen-Hui Chen , Ye Liu , Jin-Yu Zhao , Xiao-Yan Xin , Ying Shi , Wen-Min Wang

{"title":"Synthesis, structures and biological activities of two butterfly-shaped Yb4 complexes","authors":"Feng-Jiao Chen , Yan-Ni Ling , Ke-Yi Wang , Yu-Qing Yao , Wen-Hui Chen , Ye Liu , Jin-Yu Zhao , Xiao-Yan Xin , Ying Shi , Wen-Min Wang","doi":"10.1016/j.poly.2025.117473","DOIUrl":"10.1016/j.poly.2025.117473","url":null,"abstract":"<div><div>Two tetranuclear lantharide-based complexes: [Yb4(μ3-OH)2(acac)4(L1)6] (1) and [Yb4(μ3-OH)2(acac)4(L2)6]·2CH3CN (2) (Hacac = acetylacetone; HL1 = (Z)-5-((4-methoxybenzylidene)amino)-8-hydroxyquinoline; and HL2 = (Z)-5-((4-ethoxybenzylidene)amino)-8-hydroxyquinoline) were constructed and structurally characterized. These complexes are members of the triclinic crystal structure with space group P − 1, according to X-ray diffraction research. The structure of complexes 1 and 2 is isostructural, while the four YbIII ions are joined by μ3-O to create a parallelogram core, giving the whole molecule a butterfly-shaped structure. Additionally, studies on biological activity show that the complexes 1 and 2 exhibit superior antibacterial properties compared to ligands HL1, HL2, and Yb(acac)3·2H2O against Escherichia coli, Bacillus subtilis, Staphylococcus aureus, and Candida albicans. Research has also been done on the interactions between complexes 1 and 2 and CTDNA, and the findings indicate that complexes 1 and 2 are primarily intercalated with CTDNA.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"272 ","pages":"Article 117473"},"PeriodicalIF":2.4,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600633","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

Design and evaluation of photothermal and chemical multimodal antibacterial agents based on ZIF-8

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-08 DOI: 10.1016/j.poly.2025.117491

Jiaojiao Luo , Yifan Liang , Jian-Ying Lin , Huiling Fan

{"title":"Design and evaluation of photothermal and chemical multimodal antibacterial agents based on ZIF-8","authors":"Jiaojiao Luo , Yifan Liang , Jian-Ying Lin , Huiling Fan","doi":"10.1016/j.poly.2025.117491","DOIUrl":"10.1016/j.poly.2025.117491","url":null,"abstract":"<div><div>Bacterial infections pose a significant threat to global public health, and the presence of bacterial biofilms complicates the treatment of these infections. Therefore, the development of materials with both antibacterial and antibiofilm properties is crucial. In this study, we designed a composite material that combines chemical and photothermal antibacterial functions using a zeolitic imidazolate framework (ZIF-8) and protocatechuic acid (PCA). PCA-ZIF was synthesized by immersing ZIF-8 in a PCA solution, followed by surface encapsulation with polydopamine (PDA) through dopamine polymerization to enhance its photothermal therapy potential. This process yielded PCA-ZIF@PDA, which can generate localized hyperthermia and gradually release PCA to achieve multimodal antibacterial activity. The structure of the composite was characterized using XRD, FTIR, SEM, and BET, and its photothermal performance under 808 nm laser irradiation, drug release profile, and in vitro antibacterial efficacy were also evaluated. The results indicated that the immersion of PCA did not alter the crystal structure of ZIF-8, however, the polydopamine (PDA) coating significantly reduced its crystallinity. The PCA loading capacities were measured at 253.7 mg⋅g−1 for PCA-ZIF and 209.2 mg⋅g−1 for PCA-ZIF@PDA. The photothermal conversion efficiency of the 1 mg⋅mL−1 sample under 808 nm irradiation was found to be 61.4 %. Under near-infrared irradiation and acidic conditions (pH 5.0), the cumulative drug release from PCA-ZIF@PDA reached 91 % after 12 h. Antibacterial experiments demonstrated that PCA-ZIF@PDA effectively killed E. coli and S. aureus, inhibited their growth, and significantly prevented biofilm formation.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117491"},"PeriodicalIF":2.4,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620777","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 and structure of {Mo2O2S2} cluster compounds with pyrazole ligands

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-07 DOI: 10.1016/j.poly.2025.117488

Anna V. Konkova, Darya V. Evtushok, Michael A. Shestopalov, Anton A. Ivanov

引用次数: 0

Ruthenium(II) p-cymene complexes bearing amine-functionalized N-heterocyclic carbenes: Synthesis, characterization, in silico and enzyme inhibition studies

IF 2.4 3区化学

Polyhedron Pub Date : 2025-03-06 DOI: 10.1016/j.poly.2025.117483

Beyhan Yiğit , Adem Ertürk , Duygu Barut Celepci , Hasan Akdan , Enes Evren , Tuğba Taskin-Tok , Murat Yiğit , Muhittin Aygün , İsmail Özdemir , İlhami Gülçin

{"title":"Ruthenium(II) p-cymene complexes bearing amine-functionalized N-heterocyclic carbenes: Synthesis, characterization, in silico and enzyme inhibition studies","authors":"Beyhan Yiğit , Adem Ertürk , Duygu Barut Celepci , Hasan Akdan , Enes Evren , Tuğba Taskin-Tok , Murat Yiğit , Muhittin Aygün , İsmail Özdemir , İlhami Gülçin","doi":"10.1016/j.poly.2025.117483","DOIUrl":"10.1016/j.poly.2025.117483","url":null,"abstract":"<div><div>Although the ruthenium N-heterocyclic carbene (NHC) complexes have been widely used in catalysis, they have only recently been evaluated for medicinal applications. Herein, a series of new ruthenium(II) p-cymene complexes with benzimidazole-based NHC ligands were synthesized by the transmetalation reaction from silver(I)–NHC complexes. These complexes were characterized by FT-IR, 1H NMR and 13C NMR spectroscopy, elemental analysis, and mass spectrometry. Also, the molecular and crystal structures of 3f has been determined by the single-crystal X-ray diffraction method. Acetylcholinesterase (AChE) plays an important role in neurotransmission by hydrolyzing the neurotransmitter acetylcholine. On the other hand, carbonic anhydrase (CA) has a crucial role in living organisms for the maintenance of some obligatory metabolic functions. All the ruthenium(II) complexes were tested against the enzymes including AChE, hCAs I and II, which associated with epilepsy, glaucoma, and Alzheimer’s disease (AD), respectively. These complexes 3a-f were recognized as highly potent inhibition effects towards hCA I isoenzyme (Kis: 2.80 ± 0.05–35.46 ± 9.07 μM) and hCA II isoenzyme (Kis: 4.52 ± 0.24–20.20 ± 2.28 μM) and AChE enzyme (Kis: 0.39 ± 0.21–1.31 ± 0.03 μM). Besides these, molecular docking simulations and the ADMET process, which are computational methods, were used to elucidate and verify the results obtained from the above-mentioned studies at the molecular level.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"272 ","pages":"Article 117483"},"PeriodicalIF":2.4,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600634","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

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