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High-temperature calcined Mn-MOF derivative for electrochemical detection of flumioxazin in environmental and food samples 高温煅烧Mn-MOF衍生物电化学检测环境和食品样品中的氟恶嗪
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-31 DOI: 10.1016/j.poly.2025.117525
Yuan-Zhen Wang, Liu Yang, Jia-Jia Kou, Yu-Qing Zhan, Yi-Lin Niu, Yu-Long Liu
{"title":"High-temperature calcined Mn-MOF derivative for electrochemical detection of flumioxazin in environmental and food samples","authors":"Yuan-Zhen Wang,&nbsp;Liu Yang,&nbsp;Jia-Jia Kou,&nbsp;Yu-Qing Zhan,&nbsp;Yi-Lin Niu,&nbsp;Yu-Long Liu","doi":"10.1016/j.poly.2025.117525","DOIUrl":"10.1016/j.poly.2025.117525","url":null,"abstract":"<div><div>Flumioxazin, a nitrophenyl herbicide widely used in agriculture, poses potential health risks due to its residue in agricultural products. This study elucidates the fabrication of a novel electrochemical sensor, <strong>MnO@C</strong>, specifically designed for the efficient detection of flumioxazin. The sensor <strong>MnO@C</strong> was created by annealing <strong>Mn-BTC</strong>, synthesized via a straightforward solvothermal method. The electrochemical behavior of <strong>MnO@C</strong> for detecting flumioxazin was assessed through DPV. The findings revealed that <strong>MnO@C</strong> demonstrated a wide detection range, achieving an exceptionally low LOD at 597 fmol/L for flumioxazin. Moreover, <strong>MnO@C</strong> exhibited exceptional duplicability, reliability, and anti-interference ability. The sensor <strong>MnO@C</strong> was also effectively utilized for the quantitative detection of flumioxazin in diverse samples. The results highlight the substantially practical utility of <strong>MnO@C</strong> in food and environment detection, which provides broad-spectrum environmental resistance and fast, efficient detection for flumioxazin residue. Additionally, a thorough analysis of the mechanism of <strong>MnO@C</strong> for monitoring flumioxazin was undertaken.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117525"},"PeriodicalIF":2.4,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768219","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 catalytic study of heterobimetallic Cu(I)/Fe(II) hybrid complexes for C–C and C–N coupling reactions Cu(I)/Fe(II)杂化配合物在C-C和C-N偶联反应中的合成、表征及催化研究
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-31 DOI: 10.1016/j.poly.2025.117521
Ganesh M. Kumbhar, Sanjay S. Chavan
{"title":"Synthesis, characterization and catalytic study of heterobimetallic Cu(I)/Fe(II) hybrid complexes for C–C and C–N coupling reactions","authors":"Ganesh M. Kumbhar,&nbsp;Sanjay S. Chavan","doi":"10.1016/j.poly.2025.117521","DOIUrl":"10.1016/j.poly.2025.117521","url":null,"abstract":"<div><div>A new series of hybrid copper complexes with the formula [Cu(Fc-HC=NC<sub>11</sub>H<sub>11</sub>N<sub>2</sub>O)(dppe)]X (<strong>1b-4b</strong>) [where dppe = 1,2-bis(diphenylphosphino)ethane and X = NO<sub>3</sub><sup>−</sup> (<strong>1b</strong>), ClO<sub>4</sub><sup>−</sup> (<strong>2b</strong>), BF<sub>4</sub><sup>−</sup> (<strong>3b</strong>), PF<sub>6</sub><sup>−</sup> (<strong>4b</strong>)] was synthesized by reacting Fc-HC=NC<sub>11</sub>H<sub>11</sub>N<sub>2</sub>O with [Cu(MeCN)<sub>4</sub>]X in the presence of one equivalent of dppe. The coordination chemistry of these complexes was investigated, and their structures were characterized using elemental analysis, FTIR, <sup>1</sup>H NMR, <sup>31</sup>P NMR, UV–visible spectroscopy, and mass spectrometry. Thermal stability was evaluated through thermogravimetric analysis (TGA), surface morphology study by using SEM and the crystal structure of the representative complex <strong>2b</strong> was clarified using X-ray powder diffraction. Electrochemical studies revealed quasireversible redox behaviour associated with Cu(I)/Cu(II) and Fe(II)/Fe(III) couples, which was influenced by the chelating phosphine ligand. Catalytic activity tests for Sonogashira-type C–C and Buchwald-type C–N coupling reactions showed that all complexes worked as efficient catalyst for C–C and C–N coupling reactions. Additionally, the counter ions and chelating phosphine ligand played a critical role in determining the yield of the coupling products.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117521"},"PeriodicalIF":2.4,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776712","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
Syntheses, characterization and crystal structures of cobalt(II/III) and copper(II) complexes derived from 5-bromo-2-(isopropyliminomethyl)phenolwith antibacterial activity 具有抗菌活性的5-溴-2-(异丙基甲基)苯酚衍生钴(II/III)和铜(II)配合物的合成、表征和晶体结构
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-29 DOI: 10.1016/j.poly.2025.117520
Chengbin Sun, Xiuhua Wen, Wei Kan, Bing Zhao
{"title":"Syntheses, characterization and crystal structures of cobalt(II/III) and copper(II) complexes derived from 5-bromo-2-(isopropyliminomethyl)phenolwith antibacterial activity","authors":"Chengbin Sun,&nbsp;Xiuhua Wen,&nbsp;Wei Kan,&nbsp;Bing Zhao","doi":"10.1016/j.poly.2025.117520","DOIUrl":"10.1016/j.poly.2025.117520","url":null,"abstract":"<div><div>A bidentate Schiff base ligand 5-bromo-2-(isopropyliminomethyl)phenol(HL) was prepared and characterized by IR and <sup>1</sup>H NMR spectra. Reaction of the Schiff base as ligand with cobalt nitrate and copper bromide, respectively, in the presence of sodium azide or sodium dicyanamide, afforded three new cobalt(II/III) and copper(II) complexes [Co<sup>II</sup>(Co<sup>III</sup>L<sub>2</sub>(N<sub>3</sub>)<sub>2</sub>)<sub>2</sub>] (<strong>1</strong>), [CuL<sub>2</sub>] (<strong>2</strong>) and [Cu<sub>2</sub>L<sub>2</sub>(dca)<sub>2</sub>]<sub>n</sub> (<strong>3</strong>) (dca = dicyanoamide). The complexes were characterized by IR spectra, as well as single crystal X-ray diffraction. Powder X-ray diffraction was performed to verify the purity of the complexes. The Schiff base ligand coordinates to the metal atoms through its phenolate O and imino N atoms. The biological assay indicates that the complexes have effective activities on the bacterial strains <em>B. subtilis</em>, <em>S. aureus</em> and <em>E. coli</em>.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117520"},"PeriodicalIF":2.4,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747599","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
Pseudomorphic replication as enabling technology for porphyrinic metal–organic framework thin film growth 伪形态复制技术促进卟啉金属有机框架薄膜的生长
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-29 DOI: 10.1016/j.poly.2025.117519
Nina F. Suremann, Annechien A.H. Laporte, Francesca Greenwell, Sascha Ott
{"title":"Pseudomorphic replication as enabling technology for porphyrinic metal–organic framework thin film growth","authors":"Nina F. Suremann,&nbsp;Annechien A.H. Laporte,&nbsp;Francesca Greenwell,&nbsp;Sascha Ott","doi":"10.1016/j.poly.2025.117519","DOIUrl":"10.1016/j.poly.2025.117519","url":null,"abstract":"<div><div>The synthesis of porphyrinic Al<sub>2</sub>(OH)<sub>2</sub>MTCPP (M = Co, Cu, Fe, Zn, H<sub>2</sub>; H<sub>2</sub>TCPP refers to 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin) metal–organic framework (MOF) thin films is demonstrated. Combining atomic layer deposition (ALD) and pseudomorphic replication (PMR), such thin films were for the first time grown on metallic copper substrates and gas diffusion electrodes (GDEs). The PMR process transforms an ALD-applied metal oxide layer into a MOF thin film upon exposure to a metalloporphyrin linker. Reflecting substrate requirements, MOF thin films were synthesized via conventional solvothermal heating for copper substrates or microwave-assisted heating for GDEs, with the latter significantly reducing reaction times from days to minutes. Characterization by scanning electron microscopy and X-ray photoelectron spectroscopy confirmed the structural integrity and uniformity of the films. This work expands the arsenal of methods that are available for integrating MOF thin films into functional, in particular, porous electrode materials, paving the way for future advancements in catalysis and electrochemical applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117519"},"PeriodicalIF":2.4,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776711","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
Investigating the catalytic activity of transition metal/cyclo[18] carbon single atom catalysts for hydrogen evolution reaction: A DFT study 过渡金属/环[18]碳单原子催化剂在析氢反应中的催化活性研究:DFT研究
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-29 DOI: 10.1016/j.poly.2025.117522
Nuha Wazzan
{"title":"Investigating the catalytic activity of transition metal/cyclo[18] carbon single atom catalysts for hydrogen evolution reaction: A DFT study","authors":"Nuha Wazzan","doi":"10.1016/j.poly.2025.117522","DOIUrl":"10.1016/j.poly.2025.117522","url":null,"abstract":"<div><div>To meet the increasing demand for renewable and clean energy, there is an active search for a cost-effective, abundant, and efficient catalyst suitable for replacing platinum-based catalysts in hydrogen evolution reactions (HER). There is a rising interest in the scientific community regarding the search for suitable support for single-atom catalysts (SACs). The primary objective of SACs is to provide high catalytic activity while reducing dependence on expensive noble transition metals in energy conversion applications using electrochemistry. In the present study, we investigated the possibility of HER activity using DFT calculations for nine different transition metals (TMs) single atoms supported on cyclo[18]carbon (CY18C) nanoclusters. The stability of the designed SACs was confirmed through binding energy calculations. The calculated binding energy is in good agreement with the alterations in structural parameters, improved dipole moments, Mulliken charge transfer, and electron densities of HOMO and LUMO orbitals, as well as the analysis of interaction patterns using the QTAIM method. For Cr/CY18C, the Gibbs free energy change of H adsorption (ΔG<sub>HER</sub>) was recorded as –0.22 eV, demonstrating good performance as an HER catalyst. The present findings will motivate experimentalists to develop CY18C-based single-atom catalysts (SACs) for HER applications, as CY18C is an experimentally synthesized material.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117522"},"PeriodicalIF":2.4,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759223","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
Structural patterns and cytotoxic activity of dinuclear Cu(II), Ni(II) and Cd(II) complexes with pyridine-based malonic acid dihydrazone 吡啶基丙二酸二腙的双核铜(II)、镍(II)和镉(II)配合物的结构模式和细胞毒性活性
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-28 DOI: 10.1016/j.poly.2025.117523
Predrag G. Ristić , Natalia Maciejewska , Anoop Kallingal , Marko Rodić , Andrej Lj. Milivojac , Matej Pregelj , Miloš Ognjanović , Nenad R. Filipović , Tamara R. Todorović
{"title":"Structural patterns and cytotoxic activity of dinuclear Cu(II), Ni(II) and Cd(II) complexes with pyridine-based malonic acid dihydrazone","authors":"Predrag G. Ristić ,&nbsp;Natalia Maciejewska ,&nbsp;Anoop Kallingal ,&nbsp;Marko Rodić ,&nbsp;Andrej Lj. Milivojac ,&nbsp;Matej Pregelj ,&nbsp;Miloš Ognjanović ,&nbsp;Nenad R. Filipović ,&nbsp;Tamara R. Todorović","doi":"10.1016/j.poly.2025.117523","DOIUrl":"10.1016/j.poly.2025.117523","url":null,"abstract":"<div><div>A dinuclear Cu(II) complex, [Cu<sub>2</sub>(L)(H<sub>2</sub>L)](ClO<sub>4</sub>)<sub>2</sub>·4H<sub>2</sub>O (<strong>Cu-1</strong>), with a condensation derivative of 2-acetylpyridine and malonic acid dihydrazide (H<sub>2</sub>L), was obtained through a direct synthesis. After recrystallization, the single-crystalline product was characterized by single crystal X-ray diffraction analysis, EPR, UV/Vis and IR spectroscopy. In the resulting dimeric Cu(II) complex, one ligand molecule is coordinated in its dianionic form, while the other is coordinated in its neutral form. Both ligands adopt a <em>bis</em>-tridentate coordination mode through an <em>NNO</em> donor atom set. Perchlorate ions and water molecules are in the outer coordination sphere, consistent with the conductometric measurement. The coordination geometry around the Cu(II) ion is distorted octahedral. Comparative structural analysis using FIM (Full interaction map) methodology and Hirshfeld surface analysis, along with 2D fingerprint plots of intermolecular interactions revealed significant structural differences among <strong>Cu-1</strong> and previously synthesized Ni(II) complexes [Ni<sub>2</sub>(HL)H<sub>2</sub>L](ClO<sub>4</sub>)<sub>3</sub>∙3DMSO (<strong>Ni-1</strong>) and [Ni<sub>2</sub>(H<sub>2</sub>L)<sub>2</sub>](ClO<sub>4</sub>)<sub>4</sub>∙4DMSO·EtOH (<strong>Ni-2</strong>), as well as Cd(II) complex [Cd<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>(H<sub>2</sub>L)<sub>2</sub>](ClO<sub>4</sub>)<sub>4</sub>·4H<sub>2</sub>O (<strong>Cd-1</strong>). Finally, the cytotoxic activities of these dinuclear complexes were evaluated with comparisons drawn based on their half-maximal inhibitory concentration values.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117523"},"PeriodicalIF":2.4,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776710","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 new heterometallic coordination compound containing pseudo-hexagonal columnar Cu6S6 and linear Cd3-oxo clusters: Multicomponent self-assembly, luminescent responses to nitroaromatic compounds in water 一种含有拟六方柱状Cu6S6和线性cd3 -氧簇的新型杂金属配位化合物:多组分自组装,对水中硝基芳香族化合物的发光响应
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-27 DOI: 10.1016/j.poly.2025.117518
Hui-Juan HuangFu , Rui-Sha Zhou , Jie-Ru Wang , Jiang-Feng Song
{"title":"A new heterometallic coordination compound containing pseudo-hexagonal columnar Cu6S6 and linear Cd3-oxo clusters: Multicomponent self-assembly, luminescent responses to nitroaromatic compounds in water","authors":"Hui-Juan HuangFu ,&nbsp;Rui-Sha Zhou ,&nbsp;Jie-Ru Wang ,&nbsp;Jiang-Feng Song","doi":"10.1016/j.poly.2025.117518","DOIUrl":"10.1016/j.poly.2025.117518","url":null,"abstract":"<div><div>The stepwise crystallization strategy is the most commonly used method to construct Cu<sub>6</sub>S<sub>6</sub> cluster-based heterometallic coordination compounds. In this work, a new heterometallic coordination compound containing pseudo-hexagonal columnar Cu<sub>6</sub>S<sub>6</sub> and linear Cd<sub>3</sub>-oxo clusters, {[Cu<sub>6</sub>(mna)<sub>6</sub>Cd<sub>3</sub>(ip)(en)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub>]·(solvents)<sub>x</sub>}<sub>n</sub> (<strong>1</strong>) (H<sub>2</sub>mna = 2-mercaptoisonicotinic acid, H<sub>2</sub>ip = isophthalic acid, en = ethylenediamine)], was obtained by a one-pot strategy, in which multiple components are self-assembled in an ordered manner through soft and hard acid-base recognitions, providing a new strategy for constructing Cu<sub>6</sub>S<sub>6</sub>-based heterometallic coordination compounds. Compound <strong>1</strong> is a rare three-dimensional framework containing microporous channels with a diameter of 9.53 Å, constructed from [Cu<sub>6</sub>(mna)<sub>6</sub>]<sup>6−</sup> metalloligands, linear Cd<sub>3</sub>-oxo clusters, single Cd<sup>2+</sup> ions and (ip)<sup>2−</sup> anions. Compound <strong>1</strong> in the solid state shows red light emission with a maximum emission wavelength of 650 nm. The fluorescence sensing experiments in water indicate that compound <strong>1</strong> presents sensitive luminescence quenching responses to nitroaromatic compounds (NACs) such as nitrobenzene (NB), 4-nitrotoluene (4-NT), 4-nitrophenol (4-NP), and 1,3-dinitronitrobenzene (1,3-DNB), and the corresponding quenching constants (K<sub>SV</sub>) decrease in the following order: 4-NP &gt; 1,3-DNB &gt; NB &gt; 4-NT. The calculation of HOMO and LUMO of fluorescence moiety in compound <strong>1</strong> and four NACs show photoinduced electron transfer plays an important role in fluorescence quenching, while the synergistic interactions of competitive absorption and hydrogen bonds between 4-NP and fluorescence moieties lead to the highest quenching efficiency of 4-NP to compound <strong>1</strong>.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117518"},"PeriodicalIF":2.4,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785739","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
From phase transitions to photonics performance: First-principles exploration of InXAl1−XP (x = 0.0 0.25, 0.5, 0.75 and 1) ternary alloys for next-generation optoelectronics 从相变到光子学性能:用于下一代光电子学的InXAl1−XP (x = 0.0 0.25, 0.5, 0.75和1)三元合金的第一性原理探索
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-27 DOI: 10.1016/j.poly.2025.117514
Sonia Chebouki , Ouarda Nemiri , Faycal Oumelaz , Boudjaadar Djamel , Akila Boumaza , Hocine Meradji , Sebti Ghemid , Rabab Benredouane , Ashim Dutta , Mouna Jeridi , Hind Albalawi
{"title":"From phase transitions to photonics performance: First-principles exploration of InXAl1−XP (x = 0.0 0.25, 0.5, 0.75 and 1) ternary alloys for next-generation optoelectronics","authors":"Sonia Chebouki ,&nbsp;Ouarda Nemiri ,&nbsp;Faycal Oumelaz ,&nbsp;Boudjaadar Djamel ,&nbsp;Akila Boumaza ,&nbsp;Hocine Meradji ,&nbsp;Sebti Ghemid ,&nbsp;Rabab Benredouane ,&nbsp;Ashim Dutta ,&nbsp;Mouna Jeridi ,&nbsp;Hind Albalawi","doi":"10.1016/j.poly.2025.117514","DOIUrl":"10.1016/j.poly.2025.117514","url":null,"abstract":"<div><div>Density Functional Theory (DFT) based on the full-potential linearized augmented plane wave (FP-LAPW) method has been employed to systematically investigate the structural stability, pressure-induced phase transitions, elastic, optoelectronic, and thermal properties of AlP, InP, and their mixed alloys In<sub>x</sub>Al<sub>1−x</sub>P alloys (x = 0, 0.25, 0.5,0.75,1) within the WIEN2k computational framework. The exchange–correlation interactions were treated using the Wu–Cohen formulation of the generalized gradient approximation (WC-GGA) to evaluate the structural, elastic, optical, and thermal properties. For electronic properties, the PBE-GGA, WC-GGA, and the modified Becke-Johnson (mBJ) potential by Tran-Blaha were employed to enhance the accuracy of the band structure calculations.Structural stability was assessed across several crystallographic configurations, including Zinc Blende, Rock Salt, Cesium Chloride, and Wurtzite phases. The findings indicate that the Zinc Blende structure is energetically the most stable among the studied phases. The phase transition pressures were calculated and compared with available theoretical and experimental data to validate the results.The electronic structure analysis reveals that these alloys exhibit semiconducting behavior with wide band gaps, making them suitable for optoelectronic applications. Thermal properties were investigated using the quasi-harmonic Debye model, yielding comprehensive insights into the heat capacity, Debye temperature, and entropy as functions of temperature. Furthermore, the elastic constants, elastic anisotropy parameters, and detailed optical properties were computed, providing a thorough understanding of the material characteristics. These findings contribute to the fundamental knowledge and potential technological applications of In<sub>x</sub>Al<sub>1−x</sub>P alloys.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"275 ","pages":"Article 117514"},"PeriodicalIF":2.4,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768220","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
Investigation of New Copper(II) Complexes Derived from Carbimazole and Alanine/Phenylalanine Amino Acids: DFT, Molecular Docking, and Bioactivity Evaluation 咔咪唑和丙氨酸/苯丙氨酸衍生新型铜(II)配合物的研究:DFT、分子对接和生物活性评价
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-21 DOI: 10.1016/j.poly.2025.117515
Hany M. Abd El-Lateef , Mai M. Khalaf , Amro Ahmed Taha , Aly Abdou
{"title":"Investigation of New Copper(II) Complexes Derived from Carbimazole and Alanine/Phenylalanine Amino Acids: DFT, Molecular Docking, and Bioactivity Evaluation","authors":"Hany M. Abd El-Lateef ,&nbsp;Mai M. Khalaf ,&nbsp;Amro Ahmed Taha ,&nbsp;Aly Abdou","doi":"10.1016/j.poly.2025.117515","DOIUrl":"10.1016/j.poly.2025.117515","url":null,"abstract":"<div><div>This research investigated the synthesis and characterization of copper(II) complexes, CuCarAla and CuCarPhe, derived from carbimazole (Car) and amino acids (Alanine (Ala), or Phenylalanine (Phe)). The complexes exhibited remarkable thermal stability, with melting points surpassing 300 °C, and high yielding efficiencies of 88 % and 85 %, respectively. Conductivity measurements confirmed their non-electrolytic nature. Fourier-transform infrared (FT-IR) spectroscopy revealed significant shifts in vibrational frequencies, confirming coordination through nitrogen, sulfur, and oxygen atoms, while UV–visible spectroscopy highlighted d–d transitions consistent with an octahedral geometry. Thermal gravimetric analysis elucidated decomposition pathways, showing the absence of hydration water and the presence of coordinated water. Density Functional Theory (DFT) calculations provided insights into the electronic properties revealing lower energy gaps and enhanced reactivity compared to the free ligands. The complexes exhibited significant electron donation capabilities, with E<sub>HOMO</sub> values of −4.36 eV and −4.09 eV for CuCarAla and CuCarPhe, respectively. The <em>in vitro</em> bioactivity was assessed against various bacterial and fungal strains, revealing significantly improved antibacterial and antifungal activities. Notably, the copper complexes exhibited inhibition zones of 20–22 mm against bacterial strains and 24 mm against <em>Aspergillus flavus</em>, along with promising anti-inflammatory activity comparable to the standard drug Ibuprofen. Molecular docking indicated enhanced binding affinities for the copper complexes, emphasizing their potential in therapeutic applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117515"},"PeriodicalIF":2.4,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724121","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
Trinuclear copper(I)-halide/pseudohalide complexes containing carbon-rich alkynyl functionalized iminopyridine ligand: Synthesis, characterization, luminescence and NLO properties 含富碳炔基功能化亚吡啶配体的三核铜(I)-卤化物/伪卤化物配合物:合成、表征、发光和NLO性质
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-21 DOI: 10.1016/j.poly.2025.117517
Ajit H. Deshmukh, Sanjay S. Chavan
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