Pure and Applied Chemistry最新文献

{"title":"Quantum chemistry - from the first steps to linear-scaling electronic structure methods.","authors":"Daniel Graf, Viktoria Drontschenko, Alexandra Stan-Bernhardt, Christian Ochsenfeld","doi":"10.1515/pac-2025-0603","DOIUrl":"10.1515/pac-2025-0603","url":null,"abstract":"<p><p>We first give a brief, incomplete overview over historic milestones leading to the emergence of quantum chemistry, starting from John Dalton's earliest attempts to describe the atom in the early 19th century. After the formulation of the Schrödinger equation in 1926 and the first successful description of covalent bonding using the new theory, it became soon clear that the main challenge ahead was to find efficient approximations to the Schrödinger equation, as was famously stated by Paul A. M. Dirac in 1929. Since then, many quantum-chemical approximations have been introduced, with a key problem being the exponential increase of the computational cost with the system size when approaching the exact solution of the Schrödinger equation. In the second part, we will hence focus on selected techniques to overcome the scaling problem. Finally, we close with some insights into the new and challenging field of reaction network exploration, offering a glimpse into potential future directions of quantum chemistry.</p>","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"97 11","pages":"1635-1645"},"PeriodicalIF":1.7,"publicationDate":"2025-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12645584/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145637761","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}

{"title":"Water responsive chitosan/polyacrylamide self-healable coating for polyethersulfone membrane","authors":"Yung Xin Koh, Woon Chan Chong, Kok Chung Chong, Yean Ling Pang","doi":"10.1515/pac-2024-0340","DOIUrl":"https://doi.org/10.1515/pac-2024-0340","url":null,"abstract":"Abstract Membrane filtration has emerged as a promising technology for wastewater treatment systems. However, its application is restricted by the loss of membrane integrity due to physical damages, resulting in deterioration of deterioration of permeate quality. Herein, a self-healable composite membrane in dead-ended filtration system was developed by coating chitosan/polyacrylamide (CS/PAM) on polyethersulfone (PES), in which able to form dynamic hydrogen bonds that are essential for self-healing. The CS/PAM exploits the natural hydrogen-bonding capability of chitosan and the flexible network structure of polyacrylamide to achieve rapid repair of damaged sites. Upon fluxed with water, swelling of CS/PAM coating leads to the reconnection of fracture interfaces and provides mobility for the chains to form dynamic hydrogen bonding. From the findings, CS/PAM-coated PES membrane prepared by 2 h curing and coating condition of 1.2:1 CS to PAM mass ratio and 45 min coating time demonstrates high permeability flux (36.58 L/m 2 h), remarkable self-healing efficiency (100 %) of pure water flux and high tartrazine dye rejection (73.12 %). Besides, the results show that operating pressure exhibits negligible effect on self-healing efficiency. The result of this study presents a promising alternative by employing this self-healable CS/PAM-coated PES membrane in the application of realistic environment.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"97 8","pages":"929-943"},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147893362","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":"Does chemistry need more physics?","authors":"Trond Saue","doi":"10.1515/pac-2025-0497","DOIUrl":"10.1515/pac-2025-0497","url":null,"abstract":"<p><p>In this mini-review I look into the physics underlying the theory of electronic structure of atoms and molecules. Quantum mechanics is needed to understand the structure of the periodic table. Special relativity is indispensable for a correct description of the chemistry of the heavy elements. With increased accuracy of quantum chemical calculations, it is natural to ask if chemistry needs more physics.</p>","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"97 10","pages":"1255-1276"},"PeriodicalIF":1.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12509272/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145280968","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}

{"title":"Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics-molecular mechanics techniques.","authors":"Dylan J Nikkel, Stacey D Wetmore","doi":"10.1515/pac-2025-0507","DOIUrl":"10.1515/pac-2025-0507","url":null,"abstract":"<p><p>The diverse cellular functions of nucleic acids are made possible by enzymes that catalyze cleavage of glycosidic (nucleobase-sugar) and phosphodiester bonds. Despite advancements in experimental biochemical methods, critical information about such enzyme-catalyzed reactions is difficult to obtain from traditional experiments. However, computational quantum mechanical (QM) methods can provide atomic level details of catalytic pathways that are complementary to experimental data. This perspective highlights various QM techniques used to advance our understanding of enzymes that process nucleic acids. First, select DNA glycosylases are discussed to showcase how QM calculations on nucleoside/tide and small molecule complexes uncover roles of active site interactions and the preferred order of reaction steps along DNA repair pathways. Furthermore, the ability of calculations on nucleic acid-enzyme complexes that combine QM methods with molecular mechanics (MM) force fields to challenge traditional views of enzyme function and lead to consensus for mechanistic pathways is illustrated. Subsequently, QM-based studies of select nucleases are discussed to highlight how this methodology can discern the various strategies enzymes use to cleave nucleic acid backbones. Overall, this contribution underscores the value in combining QM-based computational work with experimental studies to uncover enzyme-facilitated nucleic acid chemistry to be harnessed in future medicinal, biotechnological and materials applications.</p>","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"97 9","pages":"1065-1089"},"PeriodicalIF":2.0,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12560632/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145401636","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}

{"title":"When theory came first: a review of theoretical chemical predictions ahead of experiments.","authors":"Mario Barbatti","doi":"10.1515/pac-2025-0455","DOIUrl":"10.1515/pac-2025-0455","url":null,"abstract":"<p><p>For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from the past fifteen years in which computational chemistry successfully predicted molecular structures, reaction mechanisms, and material properties before experimental confirmation. By spanning fields such as bioinorganic chemistry, materials science, catalysis, and quantum transport, these case studies illustrate how quantum chemical methods have become essential for multidisciplinary molecular sciences. The impact of theoretical predictions across disciplines shows the indispensable role of computational chemistry in guiding experiments and driving scientific discovery.</p>","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"97 9","pages":"1115-1134"},"PeriodicalIF":1.7,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12442755/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145086120","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}

{"title":"Furanyl-Chalcones as antimalarial agent: synthesis, <i>in vitro</i> study, DFT, and docking analysis of P <i>f</i> DHFR inhibition","authors":"Fia Fathiana Wulan, Rachelio Clorozenta Pranaya, Jecky, Intan Nadira, Endang Astuti, Niko Prasetyo, Tutik Dwi Wahyuningsih","doi":"10.1515/pac-2024-0330","DOIUrl":"https://doi.org/10.1515/pac-2024-0330","url":null,"abstract":"Abstract Malaria continues to pose a significant threat to global health, demanding the development of novel antimalarial agents. This study investigated the antimalarial potential of eleven (11) furanyl-chalcone derivatives synthesized from two distinct furan sources: 2-acetylfuran and furfuraldehyde with Claisen–Schmidt condensation under base conditions, and successfully synthesized target compound with yields ranging from 67 % to 94 %. Structural characterization was achieved using spectroscopic techniques, including NMR, IR, and GC-MS. Our findings revealed that compounds derived from 2-acetylfuran exhibited superior antimalarial activity compared to their furfuraldehyde counterparts. Compounds B1 and B4 demonstrated the most promising activity with IC 50 values of 1.01 μM and 1.04 μM, respectively against P.falciparum FCR-3 strain. Our analysis revealed that B4 forms a stable hydrogen bond with Ser108 in the active site of wild-type P f DHFR, with a binding affinity of −6.7 kcal/mol. Importantly, this interaction was preserved even in the presence of a mutation at this residue, with B4 forming a hydrogen bond with Asn108 in the mutant enzyme, exhibiting a binding affinity of −7.0 kcal/mol. This suggests that B4 has the potential to overcome pyrimethamine resistance. Further analysis, utilizing DFT calculations and MEP, identified B4 as the most reactive compound within the series. The reactive site was located in the carbonyl group, with enhanced reactivity attributed to the presence of the electron-rich furan ring and the ortho -methoxy substituent.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"97 6","pages":"673-688"},"PeriodicalIF":0.0,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147904390","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":"Removal of acidic dyes; acid yellow 25 and acid red 4 from wastewater by degassed activated carbon","authors":"AlSaba Gul, Sultan Alam, Muhammad Ilyas, Muhammad Zahoor, Muhammad Naveed Umar, Riaz Ullah, Zafar Iqbal","doi":"10.1515/pac-2024-0240","DOIUrl":"https://doi.org/10.1515/pac-2024-0240","url":null,"abstract":"Activated carbon was prepared at 300 °C and 600 °C, characterized by SEM, EDX and XRD, and was then used as an adsorbent for the removal of acidic dyes; acid yellow 25 and acid red 4. The activated carbon prepared at high temperature (600 °C) due to its high carbon contents and surface area was subsequently used as adsorbent for the selected dyes adsorption using batch adsorption approaches to estimate different adsorption parameters. For the estimation of kinetics and equilibrium parameters a number of kinetics and isotherm models were employed. Dyes were adsorbed on activated carbon surface at a high rate for the first 15 min, after which it began to diffuse into the micro pores and thus the process became steady. The rate constant was estimated for first and second order kinetics models. The maximum adsorption capacities recorded were 526.32 mg g<jats:sup>−1</jats:sup> for acid red 4 and 555.55 mg g<jats:sup>−1</jats:sup> for acid yellow 25. The enthalpy change values recorded were; 19.44 kJ mol<jats:sup>−1</jats:sup> for acid yellow 25 adsorption and 16 kJ mol<jats:sup>−1</jats:sup> for acid red 4 adsorption, meant that the process is endothermic. The negative values of Gibbs free energy change (−393.28, −1,515.48, −2,634.68 J mol<jats:sup>−1</jats:sup>) of acid red 4 and acid yellow 25 (−251.72, −1,058.06, −2,367.84 J mol<jats:sup>−1</jats:sup>) at tested temperatures, confirmed the feasibility and spontaneity of the adsorption processes. The adsorption of dyes on the carbon surface was diffusion-controlled process, as demonstrated by the linear graph of intraparticle diffusion model.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"11 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142255327","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":"Molecular approach to semiconductors: a shift towards ecofriendly manufacturing and neuroinspired interfaces","authors":"Kirill Yu. Monakhov, Christoph Meinecke, Marco Moors, Carolin Schmitz-Antoniak, Thomas Blaudeck, Julia Hann, Christopher Bickmann, Danny Reuter, Thomas Otto, Stefan E. Schulz, Harish Parala, Anjana Devi","doi":"10.1515/pac-2024-0242","DOIUrl":"https://doi.org/10.1515/pac-2024-0242","url":null,"abstract":"Energy dissipation through physical downscaling towards more complex types of memory and logic devices, loss of ultrapure water and consumption of large amounts of (toxic) chemicals for wafer cleaning processes, as well as high thermal budget of solid-state synthesis and thin film growth of standard semiconductors including the use of rare earth elements – all this poses great challenges for semiconductor materials science and technology. Therefore, research and development of alternative methods for micro- and nanofabrication and chemical functionalization of a new type of resource- and energy-efficient semiconductors as the core component of every computer chip is crucial. One of the promising opportunities is the transformation of today’s complementary metal-oxide-semiconductor (CMOS) electronics into ecofriendly and neuroinspired electronics driven by molecular design and multi-level switching mechanisms at room temperature. The sustainable chemical technology of electron transport and switching materials in semiconductor manufacturing and the development of devices with new unconventional nanophysics, improved performance, and augmented functionalities (beyond-CMOS and More-than-Moore) is becoming increasingly important in the context of a gradual transition to a future-oriented concept of Internet of Everything (IoE). In this article, we focus on the technological significance of semiconductor preparation from single-source (molecular) precursors and the prospect of functionalizing semiconductors using DNA origami nanotechnology and stimuli-responsive metal–oxygen cluster ions such as polyoxometalates (POMs). We also describe the advanced characterization of these qualified molecular systems by soft X-rays. We emphasize the technical relevance of using solution-based methods for the bottom-up preparation of novel and hybrid semiconductors as well as their challenging scalability and the compatibility of methods of molecular technology with lithography-based mass production. Our article aims to contribute to the achievement of the United Nations’ Sustainable Development Goal 9 (Industry, Innovation and Infrastructure).","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"16 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142255328","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":"The impact of nanofiller composition and nature on the enhancement of mechanical and rheological properties of poly(lactic acid) (PLA) nanobiocomposite films is achieved by regulating the spacing of organic fillers and PLA crystallinity","authors":"Zoulikha Khiati, Soufiane Guella, Lahouari Mrah, Abdelmoumin Mezrai","doi":"10.1515/pac-2024-0253","DOIUrl":"https://doi.org/10.1515/pac-2024-0253","url":null,"abstract":"This study examines the morphology and various thermal, mechanical, and rheological properties of polylactic acid (PLA)-based nanobiocomposites. The objective of this investigation is to evaluate the potential of modified Algerian clay as a nanofiller through an examination of the characteristics of PLA/Mag-CTA and PLA/CMC nanobiocomposites with varying levels of prepared fillers. This study is concerned with the synthesis of poly(lactic acid)/Maghnite-CTA (PLA/Mag-CTA) and poly(lactic acid)/microcrystalline cellulose (CMC) nanobiocomposites, with two distinctive catalysts and organic reinforcements produced in solution. The outcomes of the various techniques employed demonstrate that PLA nanobiocomposites exhibit a mixed morphology, comprising intercalation and exfoliation. The results from the diverse techniques used show that the PLA nanobiocomposites developed have a mixed intercalated-exfoliated morphology. The dispersion of the Maghnite-CTA filler and microcrystalline cellulose was enhanced during the production of the various materials, as well as the presence of aggregates at high levels. The best rheological performance, corresponding to the optimal dispersion of the nanofiller, was observed for a low quantity of organic filler. Thermal behavior properties were significantly enhanced with the incorporation of the two nanofillers. Analysis by steric exclusion chromatography showed that the fillers used in the nanobiocomposite synthesis increased the average molecular weights of the PLA chains, while the polydispersity index remained constant.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"24 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142184727","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":"Green chemistry for all: three principles of Inclusive Green and Sustainable Chemistry Education","authors":"Carlos Alberto da Silva Júnior, Gildo Girotto Júnior, Carla Morais, Dosil Pereira de Jesus","doi":"10.1515/pac-2024-0245","DOIUrl":"https://doi.org/10.1515/pac-2024-0245","url":null,"abstract":"The three principles of Inclusive Green and Sustainable Chemistry Education (IGSCE) are presented to guide the reflection, design, and implementation of potentially inclusive materials and approaches. These principles refer to (i) embracing student-centered learning, (ii) promoting teaching in the five levels of representation in chemistry, and (iii) adapting the curriculum to empower students to apply their academic skills effectively to real-life situations through supportive teaching and social guidance. Educational elements conducive to potentially inclusive classrooms and their interconnections are identified and discussed. These include using the Triangular Bipyramid Metaphor (TBM) to facilitate academic inclusivity for individuals with and without disabilities, such as those who are deaf and blind. Further, the importance of ensuring that all students, regardless of their abilities, can fully participate in the educational experience is highlighted, aligning with Sustainable Development Goal 4 (SDG #4) to achieve inclusive education and lifelong learning opportunities. Green chemistry should be available to everyone, not just a few. It promotes sustainable development and deserves global recognition and support. The change agents targeted by these three principles of IGSCE include, but are not limited to, educators, researchers, teachers, and students in secondary and university education.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":"157 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142184722","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}