Results in Chemistry最新文献

{"title":"The regulation on molecular properties of trans-cinnamaldehyde (trans-3-phenylprop-2-enaldehyde) by external physical electric field","authors":"Xiong Li ,&nbsp;Mingyue Xia ,&nbsp;Chenjun Hu ,&nbsp;Ruxian Zhu ,&nbsp;Zhizhen Zhao ,&nbsp;Renli Xu ,&nbsp;Gang Li ,&nbsp;Jiadong Xie ,&nbsp;Tao Yang","doi":"10.1016/j.rechem.2025.102376","DOIUrl":"10.1016/j.rechem.2025.102376","url":null,"abstract":"<div><div><em>trans</em>-Cinnamaldehyde (C₉H₈O, trans-3-phenylprop-2-enaldehyde) exhibits a variety of biological activities and is known as an active ingredient in many traditional Chinese medicines. Due to the presence of phenyl group, carbon = carbon double bond, and carbon = oxygen double bond in its geometric molecular structure, the electronic properties of cinnamaldehyde are highly susceptible to the regulation by an external electric field. The response of the electronic properties of cinnamaldehyde to an applied electric field carries significant scientific implications. Therefore, in this work, the cinnamaldehyde molecule was subjected to a physical electric field of 0.01 a.u. to investigate its effect on the molecule's properties <em>via</em> density functional theory (DFT) method. According to our DFT results, both the geometry and the electronic properties were significantly altered. The conclusion of our research has confirmed the feasibility and potential of the electric field regulation in active molecules from traditional Chinese medicine like cinnamaldehyde here.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102376"},"PeriodicalIF":2.5,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Potential energy surfaces and dynamic study of 4,6-diphenylpyrimidin-2(1H)-one from multicomponent reaction of benzaldehyde, acetophenone and urea","authors":"Yas Zibaei ,&nbsp;Leila Zare Fekri ,&nbsp;Mohammad Nikpassand","doi":"10.1016/j.rechem.2025.102374","DOIUrl":"10.1016/j.rechem.2025.102374","url":null,"abstract":"<div><div>The potential energy surfaces of the 4,6-diphenylpyrimidin-2(<em>1H</em>)-one from multicomponent reaction of benzaldehyde, acetophenone and urea have been fully explored employing DFT study and in B3LYP/6-311G** method. These analysis has been invoked to reveal the alternations of orbital occupancies and their stabilization energies through some of the critical structures located on the pathways. In this report, seven possible mechanisms for synthesizing of the 4,6-diphenylpyrimidin-2(<em>1H</em>)-one (2,6-DPPO) have been investigated. The calculations showed that the suggested method has five steps that its initiation step includes by the condensation reaction between acetophenone and aldehyde, and the rate determining state is dehydration in forth step.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102374"},"PeriodicalIF":2.5,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The adsorption of C containing organic molecules on the novel Pd5 and Pt5 cluster decorated WSe2 nanosheets: A DFT study","authors":"Amirali Abbasi","doi":"10.1016/j.rechem.2025.102375","DOIUrl":"10.1016/j.rechem.2025.102375","url":null,"abstract":"<div><div>The reaction of C containing molecules including C₃H₆O, C₂H₂, C₂H₄, C₆H₆ and CH₂O molecules with Pt₅ cluster decorated WSe₂ nanosheets was investigated theoretically. The stability of the Pd₅ and Pt₅ cluster functionalized WSe₂ monolayers was described based on the formation energy formalism. Both Pd₅ and Pt₅ clusters are strongly adsorbed by the Se atoms of the WSe₂. The electronic properties and adsorption energies of targeted gas molecules with Pt₅ cluster decorated WSe₂ are calculated and discussed. Our examined gas molecules are chemically adsorbed on the Pt sites of Pt₅-WSe₂ nanosheets with great adsorption energies. The charge density difference calculations reveal the great interactions between gas molecules and the modified substrates after adsorption on the surface and show great charge distributions of Pt₅-WSe₂ nanosheets. The work functions of the of Pt₅-WSe₂ adsorption complexes exhibit large difference with respect to the bare Pt₅-WSe₂ nanosheets, indicating the changes in the electron features upon molecule adsorption.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102375"},"PeriodicalIF":2.5,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comprehensive review-current development in spectroscopic and chromatographic techniques for natural product analysis","authors":"Abraham Dilnesa Gashaw ,&nbsp;Mekonnen Abebayehu Desta ,&nbsp;Estifanos Ele Yaya","doi":"10.1016/j.rechem.2025.102341","DOIUrl":"10.1016/j.rechem.2025.102341","url":null,"abstract":"<div><div>Current research on plant secondary metabolites is limited by low detection sensitivity, incomplete spectral databases, and challenges in separating complex mixtures. Structural elucidation remains labor-intensive, and spatial or temporal analysis tools lack resolution. Poor standardization and limited integration with functional assays further hinder the identification and application of these bioactive compounds. The inherent chemical complexity of natural products has driven significant progress in analytical technologies over the years. This review explores the latest advancements in spectroscopic and chromatographic techniques for the analysis of natural products. Combining chromatography with spectroscopy is emphasized as an effective approach for the extraction, characterization, and quantification of phytochemicals. The review underscores the importance of method development and validation, particularly for the accurate quantification of biomarker compounds. Hyphenated analytical platforms are highlighted as valuable tools for the de novo identification, distribution, quantification, and authentication of constituents found in biogenic raw materials, natural medicines, and biological materials from plants, animals, humans, and model organisms. These methods also address pharmacodynamic and pharmacokinetic challenges, along with applications in metabolic fingerprinting and profiling. This review is guided by key questions central to the advancement of natural product analysis: What progress has been made in spectroscopic and chromatographic techniques over the past decade? How have modern hyphenated methods enhanced analytical sensitivity, resolution, and efficiency? What are the comparative advantages and limitations of these techniques across different application contexts? It also identifies remaining methodological gaps and proposes directions for future research to overcome current limitations in the field. Additionally, it sheds light on emerging spectrometric methods and tools in the natural product field, offering a forward-looking perspective on future research directions.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102341"},"PeriodicalIF":2.5,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Alcohol deoxygenation in the presence of SiO2@FeSO4 nanocomposite","authors":"Leyla Bagheri ,&nbsp;Mina Jabbarnejad","doi":"10.1016/j.rechem.2025.102320","DOIUrl":"10.1016/j.rechem.2025.102320","url":null,"abstract":"<div><div>SiO₂@FeSO₄ nanocomposite was studied as a nanocatalyst for deoxygenation of alcohols. Alcohols were converted to alkanes by removing oxygen in the presence of SiO₂@FeSO₄ nanocatalyst. Of course, in this study, deoxygenation was performed by two methods: 1) in the presence of sodium borohydride and 2) under microwave radiation. The results showed that method of sodium borohydride/SiO₂@FeSO₄ nano catalyst system is an efficient and selective procedure which allows selective deoxygenation of alcohols to alkanes. Analytical methods to identify the chemical structure of compounds are FTIR, ¹HNMR, and SEM spectroscopy.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102320"},"PeriodicalIF":2.5,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of novel hexahydroquinolines and evaluation of their antibacterial effects on bacteria inducing skin wound infections, accompanied by quantum mechanical calculations","authors":"Fateme Khojaste ,&nbsp;Nahid Shajari ,&nbsp;Parvin Eskandari ,&nbsp;Mohammad Reza Farahpour ,&nbsp;Hooriye Yahyaei","doi":"10.1016/j.rechem.2025.102357","DOIUrl":"10.1016/j.rechem.2025.102357","url":null,"abstract":"<div><div>This study aims to synthesize new hexahydroquinolines using <em>N</em>-aminophthalimide and investigate their properties on bacteria that cause infection in cutaneous wounds. For this purpose, a one-pot multicomponent reaction involving <em>N</em>-aminophthalimide, dimedone, malononitrile, and aromatic aldehydes in ethanol solvent and at room temperature using small amounts of zirconium oxynitrate hydrate (ZrO(NO₃)₂.2H₂O) and triethylamine catalysts was used, and the effect of the obtained products on <em>Staphylococcus aureus, Pseudomonas aeruginosa, Staphylococcus epidermidis, Klebsiella pneumoniae, Escherichia coli,</em> and <em>Stenobacter baumannii</em> was investigated. FT-IR, ¹H NMR, ¹³C NMR, and elemental analysis were used to confirm the structure of the products. The results of the well diffusion test determined that the obtained products did not show any antibacterial activity against bacteria, but in MIC and MBC tests, the synthesized compounds showed higher antibacterial activity than antibiotics. In this way, the antibacterial properties of the desired compounds were successfully investigated and confirmed.</div><div>Density Functional Theory (DFT) was utilized to perform quantum theoretical calculations for six structures of hexahydroquinoline derivatives. For these derivatives in the ground state, chemical shift calculations and FT-IR spectroscopy data for ¹H NMR and ¹³C NMR were computed and compared with experimental results. Theoretical computations were conducted to analyze the frontier molecular orbitals and thermodynamic characteristics of the derivatives.</div><div>DFT calculations (B3LYP/6–311 + G**) corroborated experimental data, showing &lt;3 % deviation in IR frequencies and strong correlation for NMR chemical shifts (R² &gt; 0.98). Frontier molecular orbital analysis identified compound 5 f as the most stable (HOMO-LUMO gap = 0.0787 eV) and least reactive, consistent with its superior antibacterial performance. These results demonstrate the dual utility of combined synthesis and computational modeling in developing heterocyclic antibiotics. The results indicated a strong agreement between the theoretical and experimental findings.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102357"},"PeriodicalIF":2.5,"publicationDate":"2025-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical sensing of 3,3’-Dichlorobiphenyl using green-synthesized gold nanoparticles and Polyvinylpyrrolidone composite","authors":"Nahid Rehman ,&nbsp;Shraddha Shukla ,&nbsp;Ashutosh Pandey ,&nbsp;Anjana Pandey","doi":"10.1016/j.rechem.2025.102364","DOIUrl":"10.1016/j.rechem.2025.102364","url":null,"abstract":"<div><div>3,3’-Dichlorobiphenyl (PCB-11) is a persistent environmental pollutant with detrimental health impacts, requiring sensitive detection techniques. Its detection in water is of increasing environmental concern due to its classification as a non-legacy PCB associated with modern pigment manufacturing. Unlike legacy PCBs, PCB-11 continues to enter aquatic ecosystems through industrial discharge, despite global bans on PCB production. Its chemical stability and lipophilic nature contribute to environmental persistence and bioaccumulation in aquatic organisms, potentially impacting food webs and human health. The presence of PCB-11 in surface and wastewater samples underscores the limitations of conventional monitoring programs and calls for developing sensitive, targeted analytical methods to detect and quantify emerging contaminants in complex environmental matrices. This study reports the first-ever electrochemical detection of PCB-11 using a green-synthesized gold nanoparticle (AuNP) and polyvinyl pyrrolidone (PVP) composite. AuNPs were synthesized using guava leaf extract as a reducing agent using a sustainable approach, resulting in uniformly sized nanoparticles with enhanced antibacterial and electrochemical properties. The fabricated AuNP-PVP composite, deposited on an indium tin oxide (ITO) electrode, exhibited superior electrochemical activity and sensitivity, attributed to its high surface area and conductivity. Characterization via UV, XRD, FTIR, and TEM confirmed the structural integrity and nanoscale dimensions of the AuNPs. Differential pulse voltammetry (DPV) enabled the detection of PCB-11 with a limit of detection (LOD) of 0.4844 ng/L within a linear detection range of 0.625–80 ng/L. The sensor demonstrated exceptional selectivity against common interferents, ensuring reliable performance in complex environmental samples. The developed sensor offers simplicity, high sensitivity, and eco-compatibility, marking significant progress in green analytical chemistry and environmental monitoring.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102364"},"PeriodicalIF":2.5,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual gel Electromembrane extraction coupled with UV–vis spectrophotometry for the simultaneous Preconcentration and determination of Chromophorically similar dyes in complex matrices","authors":"M. Ouhadifar,&nbsp;A. Shokrollahi,&nbsp;M. Ghaedi,&nbsp;M. Navaser","doi":"10.1016/j.rechem.2025.102336","DOIUrl":"10.1016/j.rechem.2025.102336","url":null,"abstract":"<div><div>Dual gel electromembrane extraction (G-EME) methodology coupled with UV–Vis spectrophotometry is presented for the concurrent determination of Brilliant blue (BB) and Malachite green (MG) in complex matrices. The G-EME process, underpinned by electromigration and electroendosmosis, enables selective extraction of BB and MG into distinct acceptor phases based on their ionic characteristics. Rigorous optimization of operational parameters, including gel composition, dimensions, and extraction conditions, culminated in a robust analytical method. Under optimal conditions, the method demonstrated a linear response over the range of 0.01–2.00 μg/mL with commendable limits of detection (0.0031 and 0.0029 μg/mL for BB and MG, respectively). Environmental compliance was confirmed via the Analytical GREEnness Metric (AGREE score: 0.83/1.00), while operational practicality was validated through the Blue Applicability Grade Index (BAGI: 72.5 %), reflecting strong alignment with green chemistry principles and operational practicality. Successful application to real samples underscores the potential of G-EME as a promising analytical tool for the simultaneous determination of these structurally similar dyes.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102336"},"PeriodicalIF":2.5,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the anti-cancer drugs imatinib and thalidomide using analytical spectroscopy (FT-IR, UV-Vis) and molecular docking simulations","authors":"P. Venkata Ramana ,&nbsp;Y. Rama Krishna ,&nbsp;Prasadarao Bobbili ,&nbsp;K. Venkata Prasad ,&nbsp;K. Chandra Mouli","doi":"10.1016/j.rechem.2025.102369","DOIUrl":"10.1016/j.rechem.2025.102369","url":null,"abstract":"<div><div>Cancer is one of the most fatal diseases in modern civilisation, accounting for a significant number of deaths each year. The continued investigation of the medical effects of cancer is still an important and fascinating field of study. Imatinib and Thalidomide are important anti-cancer drugs that are not thoroughly studied or have molecular docking studies to obtain one-on-one drug-protein interactions, which is crucial information. The research in this important study focuses on exploring specific vibrational patterns of these drugs using standard experimental FT-IR and UV-Vis spectroscopic studies and molecular docking computations. The study effectively identified specific atomic-level interactions between the malignant medication Thalidomide and the protein Cereblon isoform 4 and the anti-cancer treatment Imatinib and the target proteins, especially Tyrosine kinase Sh2 domain and Tyrosine-protein kinase ABL1. The UV-Vis spectra of the medications were examined in order to comprehend the bioactivity of the molecule and the charge transfer between its outermost orbitals. The accurate energy gaps were evaluated using energy-wavelength conversions based on quantum mechanics. Important details such as binding affinity, RMSD (Root Mean Square Deviation), the kinds of interactions formed, and the unique pathways that the agent and receptors have developed were revealed by the molecular docking studies involving imatinib and thalidomide and the corresponding binding proteins. The molecular docking studies for imatinib and thalidomide were conducted utilising the target proteins Tyrosine kinase Sh2 domain, Tyrosine-protein kinase ABL1, and Cereblon isoform 4 protein, using the programs AutoDock 1.5.6 and BIOVIA. The numerous types of one-to-one bindings between specific atoms, protein epitope groups, and the ligand were tabulated, and it was shown that ligand-protein Pose-1 and Pose-2 of Tyrosine kinase Sh2 domain, Tyrosine-protein kinase ABL1, and Cereblon isoform 4 protein binding interactions had binding affinity values of -8.2 and -8.2 kcal-mole^-1, -10.1 and -11 kcal-mole^-1, and -6.3 and -6.2 kcal-mole^-1, respectively. These findings made in understanding the behaviour of anticancer drugs are significant additions to our growing knowledge of the subject. These discoveries not only improve the effectiveness of already available therapies but also significantly influence the advancement of innovative anticancer medications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102369"},"PeriodicalIF":2.5,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advancements in calcium ferrite-based photocatalysts: Insights into their synthesis and performance in degrading organic pollutants","authors":"Behram Shehzad ,&nbsp;Muhammad Hamid ,&nbsp;Aqsa Batool ,&nbsp;Muhammad Umer Shafique ,&nbsp;Ayoub Rashid ,&nbsp;Nabisab Mujawar Mubarak ,&nbsp;Omirserik Baigenzhenov ,&nbsp;Andrei Ivanets ,&nbsp;Mahesh Kumar Sah ,&nbsp;Ahmad Hosseini-Bandegharaei","doi":"10.1016/j.rechem.2025.102322","DOIUrl":"10.1016/j.rechem.2025.102322","url":null,"abstract":"<div><div>Over the past two centuries, photocatalysis—the use of light to accelerate chemical reactions—has undergone substantial development. This multidisciplinary field, which is especially thriving with advances in nanotechnology, combines photochemistry, catalysis, and semiconductor physics. Calcium ferrite's low band gap and strong activity underneath sunlight make it a suitable for photocatalytic applications. The effectiveness of calcium ferrites and the related photocatalysts in organic pollution remediation, synthetic techniques, and their photocatalytic characteristics, including the processes governing their activity, are all covered in this paper. Numerous synthesis methods have been explained, including sol-gel, co-precipitation, and hydrothermal processes. The optical and structural characteristics have been examined using characterization methods like as UV–Vis spectroscopy and X-ray diffraction (XRD). The review demonstrates calcium ferrites' potential in environmental remediation technologies by highlighting how well it breaks down organic contaminants in water purification and, at the end, the challenges and future outlooks have been mentioned.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102322"},"PeriodicalIF":2.5,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144107946","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}