Inorganica Chimica Acta最新文献

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A review on recent progress in triazole based chromogenic and fluorogenic chemosensor for the detection of Cu2+ metal ion
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-27 DOI: 10.1016/j.ica.2025.122600
Umme Salma, Md. Zafer Alam, Suhail Ahmad, Md. Mohasin, Salman A. Khan
{"title":"A review on recent progress in triazole based chromogenic and fluorogenic chemosensor for the detection of Cu2+ metal ion","authors":"Umme Salma,&nbsp;Md. Zafer Alam,&nbsp;Suhail Ahmad,&nbsp;Md. Mohasin,&nbsp;Salman A. Khan","doi":"10.1016/j.ica.2025.122600","DOIUrl":"10.1016/j.ica.2025.122600","url":null,"abstract":"<div><div>Triazole is a N-containing heterocyclic compound, has gained significant attention for its applications in chemosensing. The detection of metal ions is crucial in biological, environmental, and industrial fields, as metal ions such as Cu<sup>2+</sup> play essential physiological roles but can be toxic at elevated concentrations. Triazole-based chemosensors exhibit excellent metal-binding properties, leading to changes in fluorescence, redox potential, and colorimetric responses, making them effective tools for selective and sensitive metal ion detection. Recent research has focused on the development of triazole-based fluorescent chemosensors for Cu<sup>2+</sup> ions recognition, exploring structural modifications, sensing mechanisms, and practical applications. These chemosensors offer advantages such as high promising candidates for real-time detection in biological and environmental monitoring. This review highlights advancements in triazole-based fluorescent chemosensors for Cu<sup>2+</sup> ion detection from 2013 to 2023, summarizing key developments and their potential applications. By providing a comprehensive analysis of recent progress, this work aims to guide future research, promoting the design of more efficient triazole-based chemosensors for heavy metal ion detection in diverse scientific and technological fields.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"582 ","pages":"Article 122600"},"PeriodicalIF":2.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143706072","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 and reactivity in reactions of dimethyltin(IV) di(azide) and di(isocyanate) with dimethylplatinum(II) complexes
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-26 DOI: 10.1016/j.ica.2025.122613
Badri Z. Momeni , Nastaran Fathi , Abbas Biglari , Reza Fallahpour , Jan Janczak , Richard J. Puddephatt
{"title":"Structure and reactivity in reactions of dimethyltin(IV) di(azide) and di(isocyanate) with dimethylplatinum(II) complexes","authors":"Badri Z. Momeni ,&nbsp;Nastaran Fathi ,&nbsp;Abbas Biglari ,&nbsp;Reza Fallahpour ,&nbsp;Jan Janczak ,&nbsp;Richard J. Puddephatt","doi":"10.1016/j.ica.2025.122613","DOIUrl":"10.1016/j.ica.2025.122613","url":null,"abstract":"<div><div><em>In situ</em> reaction of SnMe<sub>2</sub>Cl<sub>2</sub> with NaN<sub>3</sub> or KOCN in methanol or a mixture of acetone/H<sub>2</sub>O solution has resulted in the formation of SnMe<sub>2</sub>(N<sub>3</sub>)<sub>2</sub> (<strong>1a</strong>) and SnMe<sub>2</sub>(NCO)<sub>2</sub> (<strong>1b</strong>) complexes, respectively. The reaction of dimethylplatinum(II) complexes [PtMe<sub>2</sub>(NN)], NN = bpy (bpy = 2,2′-bipyridine) or 4,4′-Me<sub>2</sub>bpy (4,4′-Me<sub>2</sub>bpy <strong>=</strong> 4,4′-dimethyl-2,2′-dipyridine), with <strong>1a</strong> or <strong>1b</strong> occurs initially by oxidative addition but the initial platinum(IV) products [PtXMe<sub>2</sub>(SnMe<sub>2</sub>X)(NN)], decompose during attempted isolation to give new organoplatinum(II)/(IV) complexes that contain Pt-N<sub>3</sub> or Pt-NCO bonds, several of which were characterized crystallographically. The reaction of electron-rich complex [PtMe<sub>2</sub>(bpy)] (bpy = 2,2′-bipyridine) with <strong>1a</strong> resulted in the formation of the new Pt(IV) complex <em>fac</em>-[PtMe<sub>3</sub>(N<sub>3</sub>)(bpy)] (<strong>2</strong>). However, the similar reaction of <strong>1a</strong> or <strong>1b</strong> with [PtMe<sub>2</sub>(4,4′-Me<sub>2</sub>bpy)] (4,4′-Me<sub>2</sub>bpy <strong>=</strong> 4,4′-dimethyl-2,2′-dipyridine) gave the corresponding Pt(II) complexes [PtMe(N<sub>3</sub>)(4,4′-Me<sub>2</sub>bpy)] (<strong>3</strong>), or [PtMe(NCO)(4,4′-Me<sub>2</sub>bpy)] (<strong>4</strong>), respectively. The reaction of [PtMe<sub>2</sub>(4,4′-Me<sub>2</sub>bpy)] or [PtMe<sub>2</sub>(bpy)] with SnMe<sub>2</sub>Cl<sub>2</sub>, followed by addition of KOCN, gave [PtCl<sub>2</sub>(4,4′-Me<sub>2</sub>bpy)] (<strong>5</strong>) or <em>fac</em>-[PtMe<sub>3</sub>Cl(bpy)] (<strong>6</strong>), respectively. The crystal architecture in compounds <strong>2</strong>–<strong>4</strong> and <strong>6</strong> is stabilized by weak hydrogen bonds and π···π interactions. Further insight was obtained by monitoring the reactions <em>in situ</em> using multinuclear (<sup>1</sup>H, <sup>13</sup>C, <sup>119</sup>Sn, <sup>195</sup>Pt) NMR spectroscopy in different solvents and by DFT calculations.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"581 ","pages":"Article 122613"},"PeriodicalIF":2.7,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551676","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
Porphyrins functionalization by alkenyl compounds using the Heck cross-coupling reaction. Insights on methodologies and reaction products
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-24 DOI: 10.1016/j.ica.2025.122598
Angelo Lembo, Miriam Demingo, Marilena Carbone, Pietro Tagliatesta
{"title":"Porphyrins functionalization by alkenyl compounds using the Heck cross-coupling reaction. Insights on methodologies and reaction products","authors":"Angelo Lembo,&nbsp;Miriam Demingo,&nbsp;Marilena Carbone,&nbsp;Pietro Tagliatesta","doi":"10.1016/j.ica.2025.122598","DOIUrl":"10.1016/j.ica.2025.122598","url":null,"abstract":"<div><div>Porphyrins are peculiar molecules with very interesting photochemical properties, generally their absorption spectrum typically spans from 350 nm to 650 or 590 nm for the free-base or metal-complex porphyrins, respectively. This wide absorption window makes them suitable candidates for many different applications dealing with light interaction, as need in the new emerging solar cells technologies, in the non-linear optics field and in medical applications such as bioimaging and photodynamic therapy (PDT). By introducing substituents at the <em>meso</em>- or <em>beta</em>-pyrrole position, the porphyrin absorption spectrum can be modified according to the requirements of the different application fields. One of the most effective way to deep affect the UV–vis spectrum of porphyrins is to extend the π-electron system of the tetrapyrrole ring. This can be achieved by introducing triple or double C<img>C bonds directly connected at <em>meso</em>- or <em>beta</em>-position. However, while the introduction of a simple triple bond and, more in general, alkynes exploiting Sonogashira reaction is widely used in porphyrin chemistry affording very high yields, the introduction of a double bond or alkenyl compounds with a well-defined stereochemistry through classical reactions or palladium-catalyzed cross-coupling reactions still remains problematic in terms of hard reaction conditions, excess of alkene reagents, by-products formation. In this review we want to report the synthetic methods described in the literature for obtaining <em>meso</em>- and <em>beta</em>-functionalized porphyrins by means of coupling alkenyl derivatives with porphyrins and metalloporphyrins, thorough the use of the Heck cross-coupling reaction that, if on one hand, is well consolidated with canonical reagents (e.g. with simple aryl-halides, either bromo- or iodo-, or even aryltriflates) on the other side it can be very tricky when <em>meso-</em> or- <em>beta-</em>brominated porphyrin are used. Nevertheless the Heck cross-coupling reaction still remains one of the most versatile synthetic methodology to modify the porphyrin core and, consequently, the optical properties of the tetrapyrrole macrocycle. We will briefly discuss which results can be obtained when bromoporphyins are used as starting aryl-halide and show the last achievements of such coupling by the use of the modern palladium transmetallation reactions.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"581 ","pages":"Article 122598"},"PeriodicalIF":2.7,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535405","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
PEPPSI-type N-heterocyclic carbene palladium(II) complexes as catalysts in the direct C5 arylation of furan and thiophene
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-24 DOI: 10.1016/j.ica.2025.122612
Arda Atakol , Beyhan Yiğit , Hasan Akdan , Enes Evren , Duygu Barut Celepci , Murat Yiğit , Muhittin Aygün , İsmail Özdemir
{"title":"PEPPSI-type N-heterocyclic carbene palladium(II) complexes as catalysts in the direct C5 arylation of furan and thiophene","authors":"Arda Atakol ,&nbsp;Beyhan Yiğit ,&nbsp;Hasan Akdan ,&nbsp;Enes Evren ,&nbsp;Duygu Barut Celepci ,&nbsp;Murat Yiğit ,&nbsp;Muhittin Aygün ,&nbsp;İsmail Özdemir","doi":"10.1016/j.ica.2025.122612","DOIUrl":"10.1016/j.ica.2025.122612","url":null,"abstract":"<div><div>In this study, a series of amine-functionalized benzimidazolium salts and their PEPPSI-type N-heterocyclic carbene (NHC) palladium(II) complexes <strong>3a-e</strong> were synthesized and characterized by FT-IR, <sup>1</sup>H NMR and <sup>13</sup>C NMR spectroscopy, elemental analysis, and mass spectrometry. The molecular and crystal structure of <strong>3c</strong> and <strong>3d</strong> was confirmed by the single-crystal X-ray diffraction (SC-XRD) method. Structural analysis reveals that the geometries of the Pd<sup>II</sup> centers of the complexes adopt slightly distorted <em>square planar</em> environment. The new palladium complexes were tested as catalysts in the direct C5 arylation of 2-acetylfuran and 2-acetylthiophene with aryl bromides at 120 °C in <em>N,N</em>-dimethylacetamide. The arylation reactions proceeded selectively at the C5 position of the heteroaromatic compounds, and the corresponding coupling products were obtained in moderate to good yields by using 1 mol% of the palladium complex. Also, solid computational validation of the experimental results was achieved by geometric optimizations, frontier molecular orbital and molecular electrostatic potential studies, as well as natural bonding orbital analysis utilizing density functional theory.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"580 ","pages":"Article 122612"},"PeriodicalIF":2.7,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509539","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
An efficient ICD inducer based on Ir(III) cyclometalated complex for anticancer and anti-migration effects towards cisplatin-resistant cancer cells
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-23 DOI: 10.1016/j.ica.2025.122601
Jingyue Zhao , Xiangyu Dai , Mengdi Lv , Hanxue Liu, Meng Ren, Guojing Hu, Xuling Xue, Hong-Ke Liu
{"title":"An efficient ICD inducer based on Ir(III) cyclometalated complex for anticancer and anti-migration effects towards cisplatin-resistant cancer cells","authors":"Jingyue Zhao ,&nbsp;Xiangyu Dai ,&nbsp;Mengdi Lv ,&nbsp;Hanxue Liu,&nbsp;Meng Ren,&nbsp;Guojing Hu,&nbsp;Xuling Xue,&nbsp;Hong-Ke Liu","doi":"10.1016/j.ica.2025.122601","DOIUrl":"10.1016/j.ica.2025.122601","url":null,"abstract":"<div><div>The clinical use of metal-based anticancer drugs is constrained by challenges like significant side effects and the development of drug resistance. In recent years, metal-based immunogenic cell death (ICD) inducers have attracted significant research interest for their potential in both chemotherapy and immunotherapy. Herein, we present a novel cyclometalated iridium(III) complex <strong>Ir-NPX</strong> with the COX-2 inhibitor naproxen (NPX) as a ligand, serving as an ICD inducer. <strong>Ir-NPX</strong> not only showed remarkable antitumor efficacy, notably in targeting cisplatin-resistant A549R cells, but also could inhibit the proliferation of 3D multicellular tumor spheroids. More importantly, <strong>Ir-NPX</strong> could induce severe mitochondrial injury and endoplasmic reticulum (ER) stress, lead to elevated intracellular free Ca<sup>2+</sup> levels, and ultimately trigger the ICD effect in A549R cells. This approach of integrating bioactive molecules with metal species paved the way for the development of novel metal-based drugs for combined chemo-immunotherapy in cancer treatment.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"580 ","pages":"Article 122601"},"PeriodicalIF":2.7,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521039","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
Correction to “Evaluation of DNA binding and DNA cleavage of nickel(II) complexes with tridentate α-N-heterocyclic thiosemicarbazones ligands” [Inorganica Chimica Acta 471 (2018) 194–202]
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-22 DOI: 10.1016/j.ica.2025.122597
JunGang Deng , Gaoxing Su , Peng Chen , Yunpeng Du , Yi Gou , Yani Liu
{"title":"Correction to “Evaluation of DNA binding and DNA cleavage of nickel(II) complexes with tridentate α-N-heterocyclic thiosemicarbazones ligands” [Inorganica Chimica Acta 471 (2018) 194–202]","authors":"JunGang Deng ,&nbsp;Gaoxing Su ,&nbsp;Peng Chen ,&nbsp;Yunpeng Du ,&nbsp;Yi Gou ,&nbsp;Yani Liu","doi":"10.1016/j.ica.2025.122597","DOIUrl":"10.1016/j.ica.2025.122597","url":null,"abstract":"","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"580 ","pages":"Article 122597"},"PeriodicalIF":2.7,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143563642","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
Revealing a new electroneutral uranium oxide hydrate phase with a framework structure in triclinic space group
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-22 DOI: 10.1016/j.ica.2025.122611
Yingjie Zhang, Timothy A. Ablott, Tao Wei
{"title":"Revealing a new electroneutral uranium oxide hydrate phase with a framework structure in triclinic space group","authors":"Yingjie Zhang,&nbsp;Timothy A. Ablott,&nbsp;Tao Wei","doi":"10.1016/j.ica.2025.122611","DOIUrl":"10.1016/j.ica.2025.122611","url":null,"abstract":"<div><div>Uranium hydrolysis processes and associated products are fundamentally important especially to uranium geochemistry and the nuclear fuel cycle. Herein, we report the formation and characterisation of a new electroneutral uranium oxide hydrate framework (UOHF), U(H<sub>2</sub>O)<sub>8</sub>[(UO<sub>2</sub>)<sub>10</sub>UO<sub>13</sub>(OH)<sub>4</sub>] (<strong>UOHF2</strong>), using both structural and spectroscopic techniques. As a minor phase from the hydrothermal uranium hydrolysis in the presence of Cu(II) ions, compound <strong>UOHF2</strong> crystallises in the triclinic <em>P</em><span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span> space group having a framework structure constructed with β-U<sub>3</sub>O<sub>8</sub> type layers pillared by double pentagonal uranium bipyramids and tetravalent U(IV) ions sitting inside the framework channels. The crystal structure has been revealed using synchrotron single crystal X-ray diffraction and confirmed by electron diffraction with transmission electron microscopy. The characteristic vibrational modes due to the presence of various hexavalent uranium centres were revealed by Raman spectroscopy. The successful synthesis and characterisation of <strong>UOHF2</strong>, together with an earlier reported U(H<sub>2</sub>O)<sub>2</sub>[(UO<sub>2</sub>)<sub>10</sub>O<sub>10</sub>(OH)<sub>2</sub>(UO<sub>4</sub>)(H<sub>2</sub>O)<sub>2</sub>] (<strong>UOHF1</strong>), highlights the complex nature of uranium hydrolysis processes and its related products, with direct implications to fundamental uranium chemistry, geochemistry and the current nuclear fuel cycle.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"580 ","pages":"Article 122611"},"PeriodicalIF":2.7,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521040","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
One-pot synthesis of 2,4,5-triarylimidazole and phenanthro[9,10-d]imidazole derivatives catalyzed by a new set of crystalline aluminium(III) complexes via CN bond formation
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-21 DOI: 10.1016/j.ica.2025.122596
Mahabarathi Subramaniyan, Madhvesh Pathak
{"title":"One-pot synthesis of 2,4,5-triarylimidazole and phenanthro[9,10-d]imidazole derivatives catalyzed by a new set of crystalline aluminium(III) complexes via CN bond formation","authors":"Mahabarathi Subramaniyan,&nbsp;Madhvesh Pathak","doi":"10.1016/j.ica.2025.122596","DOIUrl":"10.1016/j.ica.2025.122596","url":null,"abstract":"<div><div>A series of three new along with one existing hexacoordinated heteroleptic derivatives of aluminium(III) as <strong>[(C</strong><sub><strong>6</strong></sub><strong>H</strong><sub><strong>5</strong></sub><strong>COCHCOC</strong><sub><strong>6</strong></sub><strong>H</strong><sub><strong>5</strong></sub><strong>)Al(1a-1d)].H</strong><sub><strong>2</strong></sub><strong>O {</strong>where <strong>1a-1d</strong> are dianionic [ONO]-tridentate ancillary ligands} was synthesized quantitively by treating Al(OPr<sup><em>i</em></sup>)<sub>3</sub> with Schiff bases (<strong>1a-1d</strong>) and dibenzoyl methane in a 1:1:1 ratio using anhydrous benzene as a solvent. As <strong>2a</strong> was already reported by this research team only so the new derivatives (<strong>2b-2d</strong>) were characterized using appropriate analytical techniques such as FTIR, UV–Vis, NMR (<sup>1</sup>H, <sup>13</sup>C &amp; DEPT-135) and HRMS. Specifically, SC-XRD authenticated the molecular structures of complexes of <strong>2a, 2b</strong> and <strong>2d</strong>. The developed crystals verified the hexacoordination around the central metal aluminium encircled with five oxygen atoms and one that of nitrogen. These trio crystals appeared as triclinic with a space group of <em>P</em><span><math><mover><mrow><mn>1</mn><mspace></mspace></mrow><mo>¯</mo></mover></math></span> and Z values 2, 4 and 4, respectively<em>.</em> Subsequently, computational investigation of the aluminium(III) derivatives was carried out using DFT/B3LYP/LanL2DZ method in Gaussian(09) software. Further, the optimized molecular structures were derived from B3LYP/6-311G(d,p) and the results were rationalized with the support of TD-DFT calculations. Afterwards, synthesis of a substituted five membered heterocyclic compounds were carried out in an ethanolic solution of benzil/9,10-phenanthrenequinone, substituted aldehydes and ammonium acetate (nitrogen source) as a substrate while employing aforementioned all four aluminium(III) complexes as catalyst. These organic compounds were characterized by spectral tools like NMR (<sup>1</sup>H &amp; <sup>13</sup>C) and FTIR. Furthermore, nitro derivative <strong>6c’</strong> was validated by SC-XRD that appeared as monoclinic system with space group of <em>P</em>2<sub>1</sub>/n. This study is the foremost approach to utilize aluminium(III) complexes as catalyst for the condensation reaction of 2,4,5-triarylimidazole and phenanthro[9,10-<em>d</em>]imidazole where obtained organic derivatives were synthesized in 83–95 % yields.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"580 ","pages":"Article 122596"},"PeriodicalIF":2.7,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510949","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
Preparation of lanthanum and nickel complexes based on a newly prepared Schiff base ligand: Structural elucidation, molecular docking, and density functional theory calculations
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-21 DOI: 10.1016/j.ica.2025.122602
Sabrein H. Mohamed , Tarek A. Yousef , Ramy A. Bedier , Ibtisam Alali , Tamer H.A. Hasanin , Rania H. Taha
{"title":"Preparation of lanthanum and nickel complexes based on a newly prepared Schiff base ligand: Structural elucidation, molecular docking, and density functional theory calculations","authors":"Sabrein H. Mohamed ,&nbsp;Tarek A. Yousef ,&nbsp;Ramy A. Bedier ,&nbsp;Ibtisam Alali ,&nbsp;Tamer H.A. Hasanin ,&nbsp;Rania H. Taha","doi":"10.1016/j.ica.2025.122602","DOIUrl":"10.1016/j.ica.2025.122602","url":null,"abstract":"<div><div>This study describes the synthesis of new Lanthanum (La) and Nickel (Ni) complexes using a novel Schiff base ligand derived from the condensation reaction of 4-aminoantipyrine, 5-bromosalicylaldehyde, and <em>o</em>-phenylenediamine. The Schiff base ligand was characterized using various spectroscopic techniques, such as <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy, and UV–visible spectral studies, to confirm its structure and purity. The metal complexes were prepared by reacting the ligand with LaNO<sub>3</sub>.6H<sub>2</sub>O and NiCl<sub>2</sub>.6H<sub>2</sub>O under reflux conditions, and their structural properties were determined through <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy. Density Functional Theory (DFT) calculations were employed to investigate the geometry and electronic structure of the complexes, providing insights into their stability, frontier molecular orbitals (HOMO-LUMO), and reactivity indices. DFT analysis showed that the La complex forms the strongest bond with the ligand, indicated by its higher binding energy compared to the Ni complex. HOMO and LUMO energy gap levels indicate that the Ni complex is the most reactive compound, while the La complex exhibits lower reactivity due to its larger energy gap. Molecular docking studies were conducted to assess the biological activity of the Schiff base ligand and its complexes against the active sites of <em>Entamoeba coli</em> (ID: 1C14) as Gram-negative bacteria, <em>Staphylococcus aureus</em> (ID: 2XCT) as Gram-positive bacteria, and Xanthine oxidase (ID: 1FIQ) as an antioxidant agent protein-selected biological target, revealing strong binding interactions that suggest potential applications as antimicrobial or anticancer agents. Overall, this study demonstrates the successful synthesis and characterization of Lanthanum and Nickel complexes, supported by computational analyses, and highlights their promising biological relevance, opening up avenues for further research in medicinal chemistry and materials science.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"580 ","pages":"Article 122602"},"PeriodicalIF":2.7,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143480091","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
Fabrication of cu(II)-coordination polymer and its Mn-doped composites for luminescent detection of Novaluron pesticide, La3+ and TEA
IF 2.7 3区 化学
Inorganica Chimica Acta Pub Date : 2025-02-19 DOI: 10.1016/j.ica.2025.122599
Anat Ram Sidar , Musheer Ahmad , Nazrul Haq , Astakala Anil Kumar , Kafeel Ahmad Siddiqui
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