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{"title":"Hydrogen Evolution Reaction Catalysed by [FeFe] Hydrogenase Active Site Models Incorporating Aminophosphine Ligands","authors":"Dr. Tashika Agarwal,&nbsp; Ritu,&nbsp;Fatimah Ali Hussein,&nbsp;Prof. Dr. Sandeep Kaur-Ghumaan","doi":"10.1002/slct.202500427","DOIUrl":"https://doi.org/10.1002/slct.202500427","url":null,"abstract":"<p>Two diiron complexes [Fe₂(μ-SC₆H₄CH₃-<i>p</i>)₂(CO)₅(P(NEt₂)(OMe)₂)] <b>1</b> and [Fe₂(μ-SC₆H₄CH₃-<i>p</i>)₂(CO)₅{PPh(NEt₂)(κ¹-SC₆H₄CH₃-<i>p</i>)}] <b>2</b> with aminophosphine ligands have been synthesized, characterized spectroscopically and studied for electrocatalytic proton reduction activity. Aminophosphine ligands possess basic N-sites, are strong σ-donors, and offer the possibility of altering substituents on both phosphorus and nitrogen atoms, thus, such ligands could be modulated to tune the electronic properties of the metallic core for improving catalysis. The phosphine ligands, P(NEt₂)₃ and PPh(NEt₂)₂ used for the synthesis of complexes <b>1</b> and <b>2</b> converted to P(NEt₂)(OMe)₂ and PPh(NEt₂)(κ¹-SC₆H₄CH₃-<i>p</i>), respectively due to alcoholysis/solvolysis during the synthesis of the complexes. Complexes <b>1</b> and <b>2</b> crystallized in the orthorhombic (P2₁2₁2₁) and monoclinic (P2₁/c) crystal systems, respectively. Proton reduction activity observed for both the complexes with acetic acid and trifluoroacetic acid as proton sources in acetonitrile was confirmed by cyclic voltammetric (CV) and coulometric experiments. The values of <i>k</i>_obs (s⁻¹) were found to be 310, 490 in acetic acid and 95, 69 in trifluoroacetic acid for complexes <b>1</b> and <b>2</b>, respectively. Based on the CV measurements, an ECEC (E = Electrochemical and C = Chemical) mechanistic cycle was speculated for the electrocatalytic proton reduction by complexes <b>1</b> and <b>2</b> in the presence of acetic acid.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 18","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a Novel Graphene Nanoplatelets and Indium Tin Oxide-Based Voltammetric Platform for Enhanced Electrooxidation and Sensitive Determination of Yohimbine","authors":"Bikhtiyar Omar Abdullah,&nbsp;Tuğçe Teker,&nbsp;Mehmet Aslanoglu","doi":"10.1002/slct.202500625","DOIUrl":"https://doi.org/10.1002/slct.202500625","url":null,"abstract":"<p>We present a novel electrochemical platform for the sensitive and selective detection of yohimbine, an alkaloid commonly found in dietary supplements but linked to potential health risks. The sensor is developed by modifying a glassy carbon electrode (GCE) with graphene nanoplatelets (GN) and indium tin oxide (ITO), forming a GCE/GN@ITO electrode. Characterization using electrochemical impedance spectroscopy (EIS) and voltammetry reveals enhanced electrochemical performance, including lower charge transfer resistance and a larger active surface area. The oxidation of yohimbine on the GCE/GN@ITO electrode yields a distinct peak at 0.754 V, with a noticeable shift compared to GCE and GCE/GN configurations, indicating superior electrocatalytic activity. The oxidation process is irreversible, diffusion-controlled, and exhibits high sensitivity. The sensor demonstrates a wide linear detection range (4.0 × 10⁻⁹ to 2.1 × 10⁻⁶ M) and an impressive detection limit (LOD) of 5.0 × 10⁻¹⁰ M. Application to real supplement samples yielded accurate quantification, with recovery rates ranging from 99.2% to 100.2%. The platform also showed excellent repeatability (&lt;1.0% RSD) and long-term stability (&lt;5.0% signal decrease), confirming its robustness. These results highlight the potential of the GCE/GN@ITO sensor for trace-level detection of yohimbine in food safety and clinical monitoring applications, offering significant advantages over existing analytical methods.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 18","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"National climate scenarios: (un)building climate knowledge and inducing environmental ignorance in Mexico","authors":"Teresa Guadalupe de León Escobedo,&nbsp;Francisco Estrada Porrúa","doi":"10.1002/geo2.70009","DOIUrl":"https://doi.org/10.1002/geo2.70009","url":null,"abstract":"<p>The interactions between climate information producers and local decision-makers have remained largely underexplored. The processes of building a local climate research agenda and informing adaptation policies are still unknown in many Global South countries. In this context, we discuss from a Human Geography and Environmental Social Studies of Science and Technology (STS) perspective how the climate knowledge geographical divide operates and encounters ruination politics that serve to keep climate impacts unknown and adaptation policies missing. Through the empirical case of national climate scenarios making in Mexico and its political consequences, this paper advances the literature on climate knowledge infrastructures. From interviews with scientists and former public servants, this paper argues that underfunding science, unbuilding climate institutions and keeping knowledge under a commissioned model are slow ruination processes that result in strategic environmental ignorance. These conditions have shaped the scientific climate and political agenda in Mexico. Through a multiscalar analysis, we explore the production processes of the national climate scenarios for the National Communications on Climate Change. Thus, we discuss the power of climate funds influencing the country's climate research agenda and the national institutional designs constraining the development of usable climate information.</p>","PeriodicalId":44089,"journal":{"name":"Geo-Geography and Environment","volume":"12 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/geo2.70009","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"IAT4, a New Indolamine N-Acetyltransferase in Saccharomyces cerevisiae Involved in Melatonin Biosynthesis","authors":"Andrés Planells-Cárcel,&nbsp;Sandra Sánchez-Martí,&nbsp;Sara Muñiz-Calvo,&nbsp;José Manuel Guillamon","doi":"10.1111/jpi.70053","DOIUrl":"https://doi.org/10.1111/jpi.70053","url":null,"abstract":"<p>Melatonin synthesis by yeast has been described on several occasions, mainly in a fermentative context. However, the genetic determinants involved in its synthesis remain undefined. Understanding melatonin synthesis in yeast is important because it can provide insights into the broader mechanisms of indolamine production, which has implications for both basic biological research and industrial applications. Although two genes with <i>N</i>-acetyltransferase (NAT) activity (<i>PAA1</i> and <i>HPA2</i>) have been identified in <i>Saccharomyces cerevisiae</i>, these genes do not seem to be major contributors to the production of melatonin and other indolamines in yeast in vivo. In this study, we identified the uncharacterized gene YDR391C as the gene encoding a protein with NAT activity, herein named <i>IAT4</i>. By comparing different substrates using the purified Iat4, we found that the <i>K</i>_<i>m</i> values were 353, 356, and 930 µM towards 5-methoxytryptamine, tryptamine, and serotonin, respectively. The substrate affinity of Iat4 towards serotonin was approximately five times higher than that reported for the previous homolog of the melatonin enzyme arylalkylamine <i>N</i>-acetyltransferase (<i>PAA1</i>), suggesting that <i>IAT4</i> could play a more significant role in melatonin biosynthesis. This enhanced affinity could lead to more efficient production of <i>N</i>-acetylserotonin, potentially improving yields in biotechnological applications. Finally, we demonstrate the conversion of serotonin into microbially-produced <i>N</i>-acetylserotonin by overexpressing <i>IAT4</i> in a serotonin-overproducing yeast strain at a titer of 14.5 mg/L. These findings represent the first steps towards the development of yeast strains optimized for the biological production of <i>N</i>-acetylserotonin and related compounds, which might aid in studying the regulatory mechanisms and functions related to melatonin biosynthesis in <i>S. cerevisiae</i> and other yeast species.</p>","PeriodicalId":198,"journal":{"name":"Journal of Pineal Research","volume":"77 3","pages":""},"PeriodicalIF":8.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/jpi.70053","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Voltage-Gated Ca2+ Channels in Prefrontal Parvalbumin Neurons Are Essential for Stress-Induced Depression","authors":"Katrina Lin,&nbsp;Laurence Coutellier","doi":"10.1111/apha.70053","DOIUrl":"https://doi.org/10.1111/apha.70053","url":null,"abstract":"&lt;p&gt;Stress is a risk factor for neuropsychiatric disorders, including depression. While acute stress responses are typically protective and adaptive, prolonged or chronic stress can lead to lasting alterations in brain function that contribute to maladaptive behaviors. Among the brain regions affected by chronic stress, the prefrontal cortex (PFC) stands out due to its critical role in regulating affect, cognition, and top-down control of limbic circuits. Studies with rodent models show that chronic stress induces dendritic retraction, synaptic loss, and disruptions in excitatory/inhibitory (E/I) balance within the PFC [&lt;span&gt;1-3&lt;/span&gt;]. These findings parallel neuroimaging studies in humans showing reduced PFC volume and hypoactivity in individuals with stress-related disorders, including major depressive disorder and post-traumatic stress disorder [&lt;span&gt;4, 5&lt;/span&gt;]. While disruption of parvalbumin-expressing (PV+) inhibitory GABAergic neurons has been found to drive some of the effects of chronic stress on anxiety- and depressive-like behaviors in rodents [&lt;span&gt;2, 6, 7&lt;/span&gt;], the molecular mechanisms linking stress-induced GABAergic dysfunction to long-term behavioral consequences have yet to be fully understood. In a recent issue of &lt;i&gt;Acta Physiologica&lt;/i&gt;, Yabuki et al. [&lt;span&gt;8&lt;/span&gt;] propose a novel understanding of the molecular mechanisms underlying chronic-stress induced depression using a rodent model.&lt;/p&gt;&lt;p&gt;The authors investigate the role of Cav3.1 T-type calcium channels, located on PV+ neurons in the medial PFC (mPFC), in stress-induced behavioral changes. Using Cav3.1 knockout mice, they demonstrate that deletion of the Cav3.1 channel prevents the development of depressive-like behaviors typically induced by acute stress paradigms such as the forced swim test (FST) and tail suspension test (TST). While these assays are conventionally used to assess acute stress responses, they are leveraged here to measure chronic stress-induced depressive-like behaviors. Stress-induced immobility was abolished in Cav3.1-deficient mice, indicating that Cav3.1 channels are necessary for inducing such depressive-like behavioral phenotypes.&lt;/p&gt;&lt;p&gt;To further probe the underlying neural mechanisms, the authors employed transcriptomic profiling of the mPFC, which revealed that chronic stress alters the expression of genes involved in E/I balance and synaptic signaling in wild-type mice, but not Cav3.1 knockout mice. These changes were particularly pronounced in genes associated with GABAergic transmission, implicating Cav3.1 in modulating the effects of chronic stress on inhibitory circuits in the mPFC.&lt;/p&gt;&lt;p&gt;Electrophysiological recordings demonstrated that chronic stress enhances the excitability of PV+ GABAergic neurons in the mPFC of wild-type mice, but not in Cav3.1-deficient mice, providing a mechanistic link between Cav3.1 channel activity, interneuron excitability, and behavioral output. Optogenetic activation of PV+ neurons in the mPFC wa","PeriodicalId":107,"journal":{"name":"Acta Physiologica","volume":"241 6","pages":""},"PeriodicalIF":5.6,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/apha.70053","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143926164","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cover Feature: Zn(II)-Stabilized Radical Ligand Enabled Radical-Type C(sp3)-H Activation-Cascade Cyclization to Imidazopyridines","authors":"Subhasree Pal,&nbsp;Sucheta Mondal,&nbsp;Amit Kumar Guin,&nbsp;Nanda D. Paul","doi":"10.1002/chem.202582604","DOIUrl":"https://doi.org/10.1002/chem.202582604","url":null,"abstract":"<p><b>Imidazo[1,2-<i>a</i>]pyridines</b> act as the core unit for many commercially available drugs. Tandem cyclization between <i>N</i>-benzylpyridin-2-amines and terminal alkynes produces imidazo[1,2-<i>a</i>]pyridines when using a well-defined Zn^II catalyst. Here, the girl and the boy represent the metal and the ligand centre, respectively. They work cooperatively to prepare delicious food symbolizing imidazo[1,2-<i>a</i>]pyridines. This depicts how metal–ligand cooperativity has a key role in this transformation, where all the redox events occur from the ligand, and the metal acts as a template. More information can be found in the Research Article by N. D. Paul and co-workers (DOI: 10.1002/chem.202500359).\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":"31 26","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/chem.202582604","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143926040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Snow Height Sensors Reveal Phenological Advance in Alpine Grasslands","authors":"Michael Zehnder,&nbsp;Beat Pfund,&nbsp;Jan Svoboda,&nbsp;Christoph Marty,&nbsp;Yann Vitasse,&nbsp;Jake Alexander,&nbsp;Janneke Hille Ris Lambers,&nbsp;Christian Rixen","doi":"10.1111/gcb.70195","DOIUrl":"https://doi.org/10.1111/gcb.70195","url":null,"abstract":"<div>\u0000 \u0000 <p>Long-term phenological data in alpine regions are often limited to a few locations and thus, little is known about climate-change-induced plant phenological shifts above the treeline. Because plant growth initiation in seasonally snow-covered regions is largely driven by snowmelt timing and local temperature, it is essential to simultaneously track phenological shifts, snowmelt, and near-ground temperatures. In this study, we make use of ultrasonic snow height sensors installed at climate stations in the Swiss Alps to reveal the phenological advance of grassland ecosystems and relate them to climatic changes over 25 years (1998–2023). When snow is absent, these snow height sensors additionally provide information on plant growth at a uniquely fine temporal scale. We applied a two-step machine learning algorithm to separate snow- from plant-height measurements, allowing us to determine melt-out for 122 stations between 1560 and 2950 m a.s.l., and to extract seasonal plant growth signals for a subset of 40 stations used for phenological analyses. We identified the start of growth and calculated temperature trends, focusing particularly on thermal conditions between melt-out and growth initiation. We observed an advance of green-up by −2.4 days/decade coinciding with strong warming of up to +0.8°C/decade. Although the timing of snowmelt has not changed significantly over the study period in this focal region, phenological responses to early melt-out years varied due to differing influences of photoperiodic and thermal constraints, which were not equally important across elevations and communities. Phenological shifts of alpine grasslands are thus likely to become even more pronounced if snowmelt timing advances in the future as predicted. As climate change continues to reshape mountain ecosystems, understanding the interplay between phenological changes and species turnover will be essential for predicting future biodiversity patterns and informing conservation strategies in alpine regions.</p>\u0000 </div>","PeriodicalId":175,"journal":{"name":"Global Change Biology","volume":"31 5","pages":""},"PeriodicalIF":10.8,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Climate-Driven Body Size Changes in Birds and Mammals Reveal Environmental Tolerance Limits","authors":"Matthew J. Watson,&nbsp;Jeremy T. Kerr","doi":"10.1111/gcb.70241","DOIUrl":"https://doi.org/10.1111/gcb.70241","url":null,"abstract":"<p>Climate change contributes to widespread shifts in body size across taxa which can impact population and community dynamics. However, the reasons for variability in the direction and intensity of responses remain uncertain. Smaller body size improves thermoregulatory efficiency but can increase dehydration risk. Changes in species' body size is likely to balance the tradeoffs of thermoregulation and osmotic balance when responding to shifts in thermal and aridity regimes associated with climate change. Using 119,183 bird and 183,087 mammal body mass, and 15,562 bird and 239,600 mammal body length records, along with species' thermal and aridity limits based on their range geographies, we tested for associations between body size and climatic conditions. We also assessed the impacts of human land use extent and interactions with species thermal environments. We found that smaller body mass measurements across taxa are associated with conditions closer to species' upper thermal (hot) and lower aridity (dry) tolerance limits. Agricultural land use extent was found to be positively associated with body mass measurements for both bird and mammal species. Shorter body lengths were observed for both birds and mammals the closer species were to their upper thermal limits. Further we found that thermal and aridity conditions interacted resulting in stronger negative associations between body mass and hotter temperatures the closer species were to their dry tolerance limits. Our results are consistent with predictions that differences in body size within bird and mammal species are driven by thermoregulatory pressures associated with thermal and aridity regimes. While species' range geographies and phenology are widely known to respond to anthropogenic climate change, the shifts in species' body sizes detected here are a third biotic response that exerts similarly profound ecological, evolutionary, and conservation effects.</p>","PeriodicalId":175,"journal":{"name":"Global Change Biology","volume":"31 5","pages":""},"PeriodicalIF":10.8,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/gcb.70241","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and Biological Evaluation of A Novel Series of Chalcone Derivatives as Enzyme Inhibitors and Antioxidant Agents","authors":"Ercan Bursal,&nbsp;Adem Korkmaz,&nbsp;Fuat Yetişsin","doi":"10.1002/slct.202500128","DOIUrl":"https://doi.org/10.1002/slct.202500128","url":null,"abstract":"<p>A series of chalcone-sulfonate analogs bearing bromo substituents (<b>A1-A10</b>) were successfully synthesized and structurally characterized by utilizing ¹H NMR, ¹³C NMR, and HRMS. The compounds (<b>A1-A10</b>) were screened for their acetylcholinesterase (AChE) and pancreatic lipase (PL) enzyme inhibitory activities and in vitro antioxidant activity. Compounds <b>A8</b> (0.266 ± 0.06 mM) and <b>A3</b> (0.274 ± 0.06 mM) exhibited high AChE inhibition levels, as evidenced by their low IC₅₀ values, which are comparable to that of the positive reference, tacrine (0.230 ± 0.07 mM). Compound <b>A9</b> was found to be the effective inhibitor of PL in both in silico (−10.7 kcal/mol) and in vitro (IC₅₀: 0.522 ± 0.08 mM) studies. Also, the most effective molecular docking interaction of AChE was found with the compounds <b>A3</b> (−11.7 kcal/mol) and <b>A8</b> (−11.6 kcal/mol). Furthermore, the antioxidant activities of the compounds (<b>A1-A10</b>) were found to be low based on the ABTS and DPPH radical scavenging assays. In contrast, their antioxidant activities were measured to be high in the FRAP assay and moderate in the CUPRAC assay. Among these, compound <b>A9</b> exhibited the most potent antioxidant activity, with values of 0.689 ± 0.087 BHA equivalents in the FRAP assay and 0.315 ± 0.073 BHA equivalents in the CUPRAC assay. The results of this study indicate that the novel chalcone compounds exhibit moderate to good enzyme inhibitory and antioxidant activities, suggesting their potential for inclusion in further supportive and exploratory studies.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 18","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical Investigation of Efficient 3-Hydroxychromone-Based Donors for Organic Photovoltaics","authors":"Rimsha Irshad,&nbsp;Amna Saleem,&nbsp;Shafiq Urrehman,&nbsp;Nadia Munawar,&nbsp;Rabia Rehman,&nbsp;Nazish Jahan,&nbsp;Raziya Nadeem,&nbsp;Shamsa Bibi,&nbsp;Ran Jia","doi":"10.1002/slct.202405943","DOIUrl":"https://doi.org/10.1002/slct.202405943","url":null,"abstract":"<p>In photovoltaics, small molecules may yield a comprehensive structure, greater flexibility in the manufacturing of the products, and high purity even though power conversion efficiency is lower than polymers. The production of thin-film, dye-sensitized photovoltaics, and organic photovoltaics improved cell performance. In our work, a series of derivatives based on 3-hydroxychromone (HC) have been designed (R1, R2, R3, R4, R5, R6, R7, R8, and R9). We have enhanced the efficiency of HC-based benzo-furan hydroxychromone by introducing different substitutions. Derivatives of HC appear to become the most common fluorescent sample molecules. The electronic structure and absorption, as well as fluorescence spectra of these derivatives, have been observed by applying density functional theory (DFT) and time-dependent-DFT methods to determine potential of these donors for organic photovoltaics. By using DFT and TDDFT methods, the configurations of both states S₀ and S₁, and their derivatives have been optimized consequently, through B3LYP functional at the basis set of 6–311++G(d). The functional mPW1PW91 has been chosen for calculating the absorption as well as fluorescence characteristics of each molecule. Dimethyl sulfoxide (DMSO) with the polarizable continuum model (PCM) has been used as a solvent. The findings of this study suggest that a high photovoltaic yield could be achieved by fabricating solar cells with these donor molecules in focus.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 18","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}