ChemistryOpen最新文献_第7页

Triphenylphosphine-Catalyzed Synthesis of β-Thiopropionate Thioesters or Esters via the Reaction of Maleic Anhydride with Thiols and Alcohols. 三苯基膦催化马来酸酐与硫醇和醇反应合成β-硫丙酸硫酯或酯。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-07 DOI: 10.1002/open.202500089

Hamed Ahmadi, Sepideh Abbasifard, Najmeh Nowrouzi, Mohammad Abbasi

引用次数: 0

Voltammmetric Assessment and Examination of the Interactions between Levetiracetam and DNA: Experimental Research, Molecular Docking, and Modeling Studies. 左乙拉西坦与DNA相互作用的伏安评估与检验：实验研究、分子对接与模型研究。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-03 DOI: 10.1002/open.202500191

Abdullah Al Faysal, Pelin Şenel, Taner Erdoğan, Ayşegül Gölcü

{"title":"Voltammmetric Assessment and Examination of the Interactions between Levetiracetam and DNA: Experimental Research, Molecular Docking, and Modeling Studies.","authors":"Abdullah Al Faysal, Pelin Şenel, Taner Erdoğan, Ayşegül Gölcü","doi":"10.1002/open.202500191","DOIUrl":"https://doi.org/10.1002/open.202500191","url":null,"abstract":"Levetiracetam (LEV) is an innovative antiepileptic medication utilized for the management of diverse seizure types associated with epilepsy. The present study aims to elucidate the molecular interaction mechanisms between LEV and fish sperm DNA (dsDNA) through a combination of spectroscopic techniques, viscosity measurements, and molecular docking analyses. Spectroscopic investigations, including UV absorption and fluorescence, confirm the formation of a complex between LEV and dsDNA. The groove binding process is indicated by the measured binding constant. Viscosity, dye-displacement test, and DNA thermal denaturing investigations are used to confirm these results. Docking studies further verify the results, which show that LEV is linked to the minor groove of dsDNA. Furthermore, an LEV-dsDNA biosensor for low-concentration LEV detection using the differential pulse voltammetry technique is created. A sensitive determination of LEV in pH 4.80 acetate buffer is made possible by the voltammetric examination of the peak current drop in the deoxyguanosine (dGuo) oxidation signals that resulted from the interaction between LEV and dsDNA. The oxidation signals of dGuo demonstrate a linear correlation within the concentration range of 2.5-20 μM LEV. The limit of detection and limit of determination are found to be 0.70 and 2.31 μM, respectively.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500191"},"PeriodicalIF":2.5,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144552474","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}

引用次数: 0

Salen-Type Copper(II) Complexes: Synthesis, Characterization, Computational Studies, Molecular Docking, Anticancer Potential, and Pharmacokinetic Prediction salen型铜（II）配合物：合成、表征、计算研究、分子对接、抗癌潜力和药代动力学预测。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-07-01 DOI: 10.1002/open.202500061

Abdellatif A. Helaly, Bandar A. Babgi, Yoji Kobayashi, Rohit K. Rai, Ehab M. M. Ali, Abdulaziz A. Kalantan, Walid M. I. Hassan, Mostafa A. Hussien, Muhammad M. I. Ismail

{"title":"Salen-Type Copper(II) Complexes: Synthesis, Characterization, Computational Studies, Molecular Docking, Anticancer Potential, and Pharmacokinetic Prediction","authors":"Abdellatif A. Helaly, Bandar A. Babgi, Yoji Kobayashi, Rohit K. Rai, Ehab M. M. Ali, Abdulaziz A. Kalantan, Walid M. I. Hassan, Mostafa A. Hussien, Muhammad M. I. Ismail","doi":"10.1002/open.202500061","DOIUrl":"10.1002/open.202500061","url":null,"abstract":"Transition metal complexes are considered a significant treatment for cancer diseases because of their efficacy toward cancer cells. However, most of these compounds have limited potential toward cancer cells due to their organic backbone structure. Here, the synthesis and anticancer screening of three different ligand structures of salen copper(II) complexes are reported: [CuII(salophen)(H2O)2] (1), [CuII(salen)(H2O)2] (2), and [CuII(etho-salen)(H2O)2] (3). Using density functional theory-optimized structures, docking active site interactions are evaluated to predict the activity of salen-type ligands and their copper(II) complexes against cyclin-dependent kinase 5 (Cdk5 ) and aromatase cytochrome (P450) proteins. The molecular docking study reveals that among all studied ligands and complexes, [CuII(salen)(H2O)2] (2) has the best docking score value, S = −8.79 and −7.73, with the lowest root mean square deviation (RMSD = 1.02 and 1.09) against proteins Cdk5 and P450, respectively. Anticancer activity against MCF-7 and HCT-116 cell lines reveals that [CuII(salen)(H2O)2] (2) shows favorable behavior with IC50 values of 212.5 and 98.9 μm, respectively. Its parent ligand 2 shows lower potency, with IC50 values of 404.7 μm in MCF-7 and 305.2 μm in HCT-116. Notably, copper(II) complexes display reduced toxicity rather than cisplatin toward normal HFF-1 fibroblasts, indicating a more favorable therapeutic window.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"14 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/open.202500061","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144539148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Recent Developments in Organic Radical Inclusion in MOFs and Radical MOFs. 有机自由基包合mof和自由基mof的研究进展。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-01 DOI: 10.1002/open.202500069

Christophe Adrien Ndamyabera, Henrietta Wakuna Langmi

{"title":"Recent Developments in Organic Radical Inclusion in MOFs and Radical MOFs.","authors":"Christophe Adrien Ndamyabera, Henrietta Wakuna Langmi","doi":"10.1002/open.202500069","DOIUrl":"https://doi.org/10.1002/open.202500069","url":null,"abstract":"Organic radicals are attractive materials due to their structures which contain unpaired electrons susceptible to charge transfer upon excitation. They possess potential properties such as optical properties, magnetism, and electrical conductivity. However, they are usually unstable impeding their further advancement and application. Organic radicals can serve as guest molecules in porous solids specifically metal-organic frameworks (MOFs) thereby gaining stability. MOFs are of interest due to their potential properties including large surface area and high adsorption capacity. Apart from their incorporation to form organic radical inclusion MOF hybrids, organic radicals can act as ligands in MOFs to yield radical MOFs. These hybrids and radical MOFs often exhibit enhanced properties such as improved catalytic, magnetic, optical, and sensing properties which make them promising for industrial applications. Herein, organic radical inclusion in MOFs and radical MOFs are reviewed. A brief background on organic radicals is presented. Different methods of integrating organic radicals (guests) in channels of MOFs (hosts) and the resulting changes in the physicochemical properties are documented. Furthermore, the use of organic radicals as ligands in the synthesis of radical MOFs is discussed as an alternative to organic radical-MOF inclusion compounds, and the ensuing physicochemical properties are highlighted.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500069"},"PeriodicalIF":2.5,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144526544","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}

引用次数: 0

Facile and Practical Synthesis of Substituted Piperidine-2,6-Diones Under Transition-Metal Free Condition. 无过渡金属条件下取代哌啶-2,6-二酮的简易实用合成。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-06-27 DOI: 10.1002/open.202500067

Yue-Hua Liu, Zhang-Qin Xue, Kai-Wen Yang, Hao-Wen Yin, Bo Yang, Rui Zhang, Hao Zhong, Zhu-Shuang Bai

{"title":"Facile and Practical Synthesis of Substituted Piperidine-2,6-Diones Under Transition-Metal Free Condition.","authors":"Yue-Hua Liu, Zhang-Qin Xue, Kai-Wen Yang, Hao-Wen Yin, Bo Yang, Rui Zhang, Hao Zhong, Zhu-Shuang Bai","doi":"10.1002/open.202500067","DOIUrl":"https://doi.org/10.1002/open.202500067","url":null,"abstract":"Substituted piperidine-2,6-diones are privileged scaffolds in numerous bioactive molecules and their facile and practical preparation still remains unsolved. In this paper, a facile and practical approach for the construction of α-substituted and α,α-/α,β-disubstituted piperidine-2,6-diones from abundant methyl acetates and acrylamides under transition-metal free condition was disclosed. It features mild reaction condition, operational simplicity, and excellent functional group tolerance, delivering a wide range of piperidine-2,6-diones in moderate to good yield. Furthermore, the application potential was further demonstrated by reaction scale-up (5 kilo-gram scale) and bio-active molecule synthesis (Aminoglutethimide and Niraparib). Additional control experiments revealed that the radical process could be excluded from this reaction and a michael addition/intramolecular imidation cascade sequence was proposed based on the control experiments. All these results demonstrated its significant application potential both in academic and industrial production.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500067"},"PeriodicalIF":2.5,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144504958","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}

引用次数: 0

Ytterbium-Zinc Oxide Embedded on Hexagonal Boron Nitride Nanocomposite for Electro-Oxidation of Ciprofloxacin. 六方氮化硼纳米复合材料包埋氧化钇-氧化锌电氧化环丙沙星。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-06-26 DOI: 10.1002/open.202500246

Collen Nepfumbada, Christopher P Woodley, Bhekie B Mamba, Bart M Bartlett, Usisipho Feleni

{"title":"Ytterbium-Zinc Oxide Embedded on Hexagonal Boron Nitride Nanocomposite for Electro-Oxidation of Ciprofloxacin.","authors":"Collen Nepfumbada, Christopher P Woodley, Bhekie B Mamba, Bart M Bartlett, Usisipho Feleni","doi":"10.1002/open.202500246","DOIUrl":"https://doi.org/10.1002/open.202500246","url":null,"abstract":"Metal oxide-based electrocatalysts have become increasingly popular in the electrochemical field due to their outstanding electrocatalytic properties. Herein, a hydrothermal approach is used to synthesize the composite of ytterbium zinc oxide endorsed on 2D hexagonal boron nitride (YbZnO@h-BN). Different analytical methods, including Fourier transform infrared (FTIR), Raman spectroscopy, field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), and X-ray diffraction (XRD), along with X-ray photoelectron spectroscopy (XPS), are used to interrogate the morphological and structural characteristics of the nanocomposite. FTIR analysis reveals Zn-O and Yb-O functionality, while SEM images shows the YbZnO@h-BN microspherical structure. Cyclic voltammetry (CV) and square-wave voltammetry (SWV) techniques are employed for the electrochemical analysis of Ciprofloxacin (CIP) on the YbZnO@h-BN/glassy carbon electrode (GCE)-modified electrode. The YbZnO@h-BN/GCE sensor demonstrates a broad linear range (0.05 μM to 100 μM) with a lower limit of detection (0.059 μM) and high sensitivity of 7.4441 μA μM-1 cm-2 under optimal conditions. Additionally, the sensor shows good responsiveness for CIP, along with notable reproducibility, stability, and selectivity. Furthermore, the genuine real wastewater sample and commercial CIP tablet are utilized to investigate the usefulness of the proposed YbZnO@h-BN/GCE sensor for CIP detection in real practice, revealing satisfactory recovery values of 94 to 105% and 95 to 112%, respectively.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500246"},"PeriodicalIF":2.5,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144494912","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}

引用次数: 0

Comparative Photo-Induced Aging of Poly(Butylene Adipate-co-Terephthalate) and Polystyrene Microplastics and their Divergent Affinities for Tetracycline in Aquatic Environments. 聚己二酸丁二酯和聚苯乙烯微塑料的光致老化比较及其对四环素在水生环境中的不同亲和力。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-06-25 DOI: 10.1002/open.202500243

Sadam Hussain Tumrani, Zeenat Naz, Razium Ali Soomro, Mohamed E Khalifa, Gaber A M Mersal, Ahmed M Fallatah, Selcan Karakuş

{"title":"Comparative Photo-Induced Aging of Poly(Butylene Adipate-co-Terephthalate) and Polystyrene Microplastics and their Divergent Affinities for Tetracycline in Aquatic Environments.","authors":"Sadam Hussain Tumrani, Zeenat Naz, Razium Ali Soomro, Mohamed E Khalifa, Gaber A M Mersal, Ahmed M Fallatah, Selcan Karakuş","doi":"10.1002/open.202500243","DOIUrl":"https://doi.org/10.1002/open.202500243","url":null,"abstract":"Microplastics (MPs) experience photo-induced surface modification in sunlit waters, yet the implications for contaminant binding differ fundamentally for biodegradable and conventional MPs. To simulate submerged aging, biodegradable poly (butylene adipate-co-terephthalate) (PBAT) and nondegradable polystyrene (PS) are exposed to ultraviolet A irradiation and river water for 30 days. Aged PBAT shows significant surface oxidation, including a 16% decrease in carbonyl index, a reversal of ζ-potential from slightly positive to -50 mV, and an increase in tetracycline (TC) sorption kinetics. In contrast, the nondegradable analog (PS) displays only modest oxidation (ΔCI ≈ 6%), a smaller charge shift, and a lower capacity increase (qm ≈ 33 mg g-1). Maximum TC uptake occurs at pH ≈ 7, whereas modest salinity increments (0.010-0.0105 M) attenuate retention, confirming the controlling influence of electrostatic forces. Fluorescence quenching (86% vs 74% for PBAT and PS) and Akaike information criterion/Bayesian information criterion-ranked model fits indicate that hydrogen bonding and electrostatic attraction dominate on the biodegradable surface, whereas π-π and hydrophobic interactions on the PS. This work confirms that submerged photo-oxidation turns biodegradable MPs into reactive, salinity-sensitive antibiotic sinks while conventional MPs remain inert transport vectors, emphasizing the need for MP-specific risk assessment and antibiotic pollution mitigation in aquatic settings.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500243"},"PeriodicalIF":2.5,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144483356","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}

引用次数: 0

Impregnation of Melaleuca Family Essential Oil Nanoemulsions into Pectin:Polyvinyl Alcohol Patches to Provide an Antibacterial Environment for Infected Wounds. 千层树家族精油纳米乳浸渍于果胶聚乙烯醇贴剂中为感染伤口提供抗菌环境。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-06-25 DOI: 10.1002/open.202500117

Didem Demir, Seda Ceylan, Semih Latif İpek, Deren Aslan, Veli Özbolat

{"title":"Impregnation of Melaleuca Family Essential Oil Nanoemulsions into Pectin:Polyvinyl Alcohol Patches to Provide an Antibacterial Environment for Infected Wounds.","authors":"Didem Demir, Seda Ceylan, Semih Latif İpek, Deren Aslan, Veli Özbolat","doi":"10.1002/open.202500117","DOIUrl":"https://doi.org/10.1002/open.202500117","url":null,"abstract":"Essential oils have long been utilized in food, cosmetic, and medicinal applications. Recently, their biomedical use for wound healing, skin repair, and tissue regeneration has gained considerable attention. In this study, tea tree oil (TTO) and niaouli oil (NIO) were formulated into aqueous nanoemulsions (NEs) and incorporated into pectin/polyvinyl alcohol (PP) thin films to develop antibacterial wound dressing patches. The NEs were characterized by dynamic light scattering (DLS), and their morphological and chemical structures were also analyzed. The patches' morphology, hydrophilicity, swelling ratio, and mechanical properties were evaluated to assess the effect of NEs on material performance. Antibacterial activity assessed by plate count and agar diffusion methods against six bacteria commonly associated with infected wounds showed significant efficacy of NEs-loaded patches against Gram-negative strains and Escherichia coli. Direct and indirect cytotoxicity tests, using Mouse embryonic fibroblast (MEF) cells, confirmed that NEs incorporation maintained cell viability within acceptable limits and promoted their biocompatibility. These findings suggest that TTO and NIO-based nanoemulsion patches are promising candidates for antibacterial wound dressings.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500117"},"PeriodicalIF":2.5,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144483357","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}

引用次数: 0

Synthesis and Mechanistic Study of a Copolymer Demulsifier for Dehydration of Water-in-Oil Emulsion of Crude Oil. 原油油包水乳状液共聚物破乳剂的合成及机理研究。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-06-25 DOI: 10.1002/open.202500188

Xuezhi Li, Bin Ma, Liming Fu, Jing Bai, Qingbing Zhang, Baolu Yu

{"title":"Synthesis and Mechanistic Study of a Copolymer Demulsifier for Dehydration of Water-in-Oil Emulsion of Crude Oil.","authors":"Xuezhi Li, Bin Ma, Liming Fu, Jing Bai, Qingbing Zhang, Baolu Yu","doi":"10.1002/open.202500188","DOIUrl":"https://doi.org/10.1002/open.202500188","url":null,"abstract":"This study presents the synthesis and characterization of a novel polymeric demulsifier, P(AM-EHMA-VBS-VP), through emulsion polymerization for efficient separation of water-in-crude oil emulsions. The synthesis parameters are systematically optimized using orthogonal array design complemented by single-factor experiments. The demulsification performance is evaluated under simulated field conditions, with particular emphasis on dosage optimization and temperature effects. Comprehensive mechanistic investigations are conducted through dynamic interfacial tension measurements, interfacial dilational rheology analysis, and zeta potential characterization to elucidate the demulsification mechanism and the impact of inorganic salts on demulsification efficiency. The optimized synthesis conditions yield a copolymer with monomer mass ratios of AM:EHMA:VBS:VP = 1:4:4:1, achieved at 60 °C for 8 h with 30% monomer concentration and 0.15% initiator dosage. Optimal demulsification performance is observed at 80 °C with a demulsifier concentration of 300 mg L-1. The synthesized demulsifier demonstrates remarkable salt tolerance, maintaining effectiveness in environments containing up to 30 000 mg L-1 NaCl and 10 000 mg L-1 CaCl2. Mechanistic studies reveal that the demulsifier operates through interfacial adsorption, which simultaneously reduces the mechanical strength of the interfacial film and decreases the surface charge density of emulsion droplets. This dual mechanism effectively compromises the emulsion stability by diminishing both the film's resistance to deformation and the electrostatic repulsion between droplets.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500188"},"PeriodicalIF":2.5,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144483358","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}

引用次数: 0

Challenges in Mechanistic Investigation of a Flexible Aminocatalyst as Demonstrated through Enamine Formation 通过烯胺形成证明的柔性氨基催化剂机理研究的挑战。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-06-25 DOI: 10.1002/open.202500116

Irina Osadchuk, Tõnis Kanger

{"title":"Challenges in Mechanistic Investigation of a Flexible Aminocatalyst as Demonstrated through Enamine Formation","authors":"Irina Osadchuk, Tõnis Kanger","doi":"10.1002/open.202500116","DOIUrl":"10.1002/open.202500116","url":null,"abstract":"Asymmetric catalysis has become a prominent topic in synthesis over recent decades. Conformational changes in the catalyst core play a significant role in the reaction, determining both its rate and selectivity. This article presents computational studies of enamine formation from cyclohexanone and the tripeptide catalyst Phe–Lys–Phe and considers challenges related to conformational search and the selection of an appropriate level of theory for studying flexible catalysts. This also demonstrates the importance of selecting the initial model system and how reducing the system under study or including the entire system in the model can impact the study's outcome. Furthermore, incorporating a water molecule into the model system significantly reduces the energy of proton transfer. Finally, the catalyst's ability to reorganize plays an important role, since it allows the energy of the transition states to be reduced. Thus, this shows that an alternative reaction pathway is more favorable than the one initially found, and the catalyst's flexibility allows and contributes its conformations to vary at different stages of the reaction.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"14 9","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/open.202500116","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144483341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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