The Royal Society of Chemistry最新文献

{"title":"HOO radical scavenging activity of curcumin I and III in physiological conditions: a theoretical investigation on the influence of acid–base equilibrium and tautomerism†","authors":"Dinh Hieu Truong, Thi Tu Dinh, Thi My Duyen Trinh, Thi Hong Minh Pham, Minh Quan Pham, Urszula Gawlik-Dziki and Duy Quang Dao","doi":"10.1039/D4RA07769E","DOIUrl":"https://doi.org/10.1039/D4RA07769E","url":null,"abstract":"<p >Curcumin possesses various effective medicinal properties, such as anti-cancer, anti-Alzheimer's, anti-inflammatory, and antioxidant effects, where its free radical scavenging activities play a crucial role in its therapeutic mechanisms. Although the antioxidant properties of curcumin and its derivatives have been previously studied, a systematic investigation of the thermodynamics and kinetics of the reaction with the hydroperoxide radical (HOO˙) – a standardized free radical – in different solvents is lacking. This study examined the HOO˙ radical scavenging activities of two curcumin derivatives, specifically curcumin I (Cur-I) and curcumin III (Cur-III), in water and pentyl ethanoate (PEA) solutions using Density Functional Theory (DFT) approaches. The antioxidant properties of the neutral and anionic forms of their tautomers, including the keto–enol and diketone forms, were explored <em>via</em> three standard mechanisms: hydrogen abstraction (Abs), radical addition (Add), and single electron transfer (SET). Intrinsic parameters, thermochemical parameters, and kinetics of the curcumin-HOO˙ reactions were systematically characterized. As a result, the overall rate constant for the reaction of Cur-I in the water (9.36 × 10<small>⁷</small> M<small>⁻¹</small> s<small>⁻¹</small>) is approximately 3.6 times higher than that of Cur-III (2.60 × 10<small>⁷</small> M<small>⁻¹</small> s<small>⁻¹</small>). Meanwhile, the rate constants in PEA solvent are less significant, being 4.02 × 10<small>¹</small> M<small>⁻¹</small> s<small>⁻¹</small> and 8.16 × 10<small>²</small> M<small>⁻¹</small> s<small>⁻¹</small> for Cur-I and Cur-III, respectively. Due to the dominant molar fraction of the keto–enol form compared to the diketone, the reaction rates are primarily attributed to the keto–enol form. The SET reaction of dianionic form contributes a decisive proportion to the overall rate constants of both Cur-I and Cur-III. Finally, an analysis of the chemical nature of the Abs reactions reveals that the most predominant hydrogen transfer at the phenolic –OH groups (<em>i.e.</em>, O22H and O23H) occurs <em>via</em> a proton-coupled electron transfer (PCET) mechanism.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5649-5664"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra07769e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Charge transition levels and stability of Ni- and Ir-doped β-Ga2O3: a comprehensive hybrid functional study","authors":"Quoc Duy Ho, K. Dien Vo, Nguyen Thanh Tien, Huynh Anh Huy, Duc-Quang Hoang and Duy Khanh Nguyen","doi":"10.1039/D4RA09002K","DOIUrl":"https://doi.org/10.1039/D4RA09002K","url":null,"abstract":"<p >In this study, the optimized hybrid functional HSE(0.26,0.0) is employed to investigate the incorporation of nickel (Ni) and iridium (Ir) dopants in β-Ga<small>₂</small>O<small>₃</small>. The formation energies and charge transition levels of Ni and Ir at gallium sites are calculated. The results show that Ni prefers substitution at the octahedral (Ga<small>₂</small>) site, with a formation energy approximately 1 eV lower than at the tetrahedral (Ga<small>₁</small>) site. Ni at the Ga<small>₂</small> site (Ni<small>_{Ga<small>₂</small>}</small>) exhibits both donor and acceptor behaviors, with charge transition levels at (+1/0) 1.0 eV and (0/−1) 2.24 eV above the VBM, respectively. Ir similarly favors the octahedral site, displaying donor behaviors with charge transition levels at (+2/+1) 1.04 eV and (+1/0) 3.15 eV above the VBM. Our computational findings for the charge transition levels of Ni and Ir ions are in good agreement with recent experimental measurements, and they explain the correlation between Ni<small>³⁺</small> and Ir<small>⁴⁺</small> ion concentrations observed in electron paramagnetic resonance studies. Additionally, the calculated vertical transitions at 2.56 eV and 4.25 eV for Ni<small>_{Ga<small>₂</small>}</small>, and at 2.91 eV and 4.62 eV for Ir<small>_{Ga<small>₂</small>}</small>, below the conduction band minimum, are in good agreement with optical absorption results, confirming the presence of Ni and Ir substitutions at the Ga<small>₂</small> site in β-Ga<small>₂</small>O<small>₃</small>. These computational results provide a detailed understanding of the behavior of Ni- and Ir-doped β-Ga<small>₂</small>O<small>₃</small>, highlighting the potential applications of Ni- and Ir-doped β-Ga<small>₂</small>O<small>₃</small> for optoelectronic devices.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5889-5894"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra09002k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rapid and accurate detection of huanglongbing in citrus by elasticity testing using a piezoelectric finger.","authors":"Pawan Rao, Shu Huang, Cheryl M Armstrong, Joseph Capobianco, YongPing Duan, Wei-Heng Shih, Wan Y Shih","doi":"10.1039/d4ay01952k","DOIUrl":"https://doi.org/10.1039/d4ay01952k","url":null,"abstract":"<p><p>Rapid and sensitive detection of citrus huanglongbing (HLB) is critical for the control of this devastating disease. In this study, we have evaluated using a piezoelectric finger (PEF) with a 0.4 mm probe to measure the elastic modulus of a leaf to detect HLB in four different species of citrus including grapefruit (GFT), pumelo (PUM), lemon (LEM), and Valencia orange (VAL). Diseased citrus leaves were harvested from trees testing positive for the presence of <i>Candidatus</i> Liberibacter asiaticus (Las), the causal agent of HLB, and included both symptomatic leaves, which were blotchy mottle or yellowing and asymptomatic leaves, which did not display outward symptoms. Healthy leaves were harvested from trees testing negative for Las. The results indicated that the PEF elastic modulus test exhibited an overall 94% sensitivity and 90% specificity against the Las status of the trees for all four citrus types combined. Comparative quantitative real-time polymerase chain reaction (qPCR) tests on the same leaves showed an overall 89% sensitivity and 100% specificity against the Las status of the trees. While a Cohen-Kappa coefficient of 0.81 was obtained between the PEF and qPCR predictions, suggesting a \"strong\" agreement between the PEF and qPCR tests, a more detailed examination indicated that PEF was more sensitive overall in detecting the Las positive trees than qPCR, particularly from asymptomatic leaves for which PEF was 96% sensitive <i>versus</i> 78% sensitive by qPCR, indicating the potential of using PEF for early detection of HLB.</p>","PeriodicalId":64,"journal":{"name":"Analytical Methods","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Expression of concern: Electrothermal patches driving the transdermal delivery of insulin.","authors":"Quentin Pagneux, Ran Ye, Li Chengnan, Alexandre Barras, Nathalie Hennuyer, Bart Staels, D Caina, J I Avila Osses, Amar Abderrahmani, Valérie Plaisance, Valérie Pawlowski, Rabah Boukherroub, Sorin Melinte, Sabine Szunerits","doi":"10.1039/d5nh90012c","DOIUrl":"https://doi.org/10.1039/d5nh90012c","url":null,"abstract":"<p><p>Expression of concern for 'Electrothermal patches driving the transdermal delivery of insulin' by Quentin Pagneux <i>et al.</i>, <i>Nanoscale Horiz.</i>, 2020, <b>5</b>, 663-670, https://doi.org/10.1039/C9NH00576E.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" ","pages":""},"PeriodicalIF":8.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One-dimensional molecular nanostructures interacting with two-dimensional metals.","authors":"Pavel Kocán, Barbara Pieczyrak, Soshiro Umachi, Martin Cigánek, Pavel Sobotík, Ivan Ošťádal, Leszek Jurczyszyn, Jozef Krajčovič, Kazuyuki Sakamoto","doi":"10.1039/d4nh00622d","DOIUrl":"https://doi.org/10.1039/d4nh00622d","url":null,"abstract":"<p><p>Electrons confined within the 2D layer of metals grown on silicon substrates exhibit exotic properties due to strong correlation effects. Their properties, such as their 2D superconductivity, have been frequently subjected to possible tuning by doping using charge transfer from adsorbed layers. Doping relies on adding electrons or holes to the system and the resulting shift of the Fermi level <i>E</i>_F in the otherwise robust surface electronic structure. This strategy has not been sufficiently controlled in the case of an indium double layer grown on the Si(111) surface. This study provides an alternative approach relying on spatially periodic modification of the surface electronic structure of the 2D metal. Derivatives of diketopyrrolopyrroles (DPP) are used for the growth of perfectly ordered 1D-like molecular superstructures on top of the In double layer, imaged by scanning tunneling microscopy. The integral changes of electronic structure are measured by angle-resolved photoelectron spectroscopy and density functional theory calculations show local modification of the surface states near <i>E</i>_F by the adsorbed molecules. This study demonstrates that the surface electronic states can be controllably patterned, using a proper bonding scheme. It is anticipated that the combination of the original 2D superconductor and the 1D-like patterning will motivate further research.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" ","pages":""},"PeriodicalIF":8.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Transport of partially active polymers in chemical gradients.","authors":"Shashank Ravichandir, Bhavesh Valecha, Pietro Luigi Muzzeddu, Jens-Uwe Sommer, Abhinav Sharma","doi":"10.1039/d4sm01357c","DOIUrl":"https://doi.org/10.1039/d4sm01357c","url":null,"abstract":"<p><p>The transport of molecules for chemical reactions is critically important in various cellular biological processes. Despite thermal diffusion being prevalent in many biochemical processes, it is unreliable for any sort of directed transport or preferential accumulation of molecules. In this paper, we propose a strategy for directed motion in which the molecules are transported by partially active polymeric structures. These polymers are assumed to be Rouse chains, in which the monomers are connected <i>via</i> harmonic springs and these chains are studied in environments that have activity varying spatially. The transport of such polymers is facilitated by these chemical/activity gradients which generate an effective drift. By marginalizing out the active degrees of freedom of the system, we obtain an effective Fokker-Planck equation for the Rouse modes of the polymer. In particular, we solve for the steady state distribution of the center of mass and its mean first passage time to reach an intended destination. We focus on how the arrangement of active units within the polymer affects its steady-state and dynamic behavior and how they can be optimized to achieve high accumulation or rapid motility.</p>","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456498","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retraction: In situ fabrication of lanthanum-doped nickel oxide nanostructures using sol–gel for the degradation of rhodamine B","authors":"Furqan Ali, Asma Nazir, Zeshan Ali Sandhu, Arslan Mehmood, Muhammad Asam Raza, Muhammad Hamayun and Abdullah G. Al-Sehemi","doi":"10.1039/D5RA90016F","DOIUrl":"https://doi.org/10.1039/D5RA90016F","url":null,"abstract":"<p >Retraction of ‘<em>In situ</em> fabrication of lanthanum-doped nickel oxide nanostructures using sol–gel for the degradation of rhodamine B’ by Furqan Ali <em>et al.</em>, <em>RSC Adv.</em>, 2024, <strong>14</strong>, 4406–4415, https://doi.org/10.1039/D3RA08311J.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5750-5750"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra90016f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143446399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vinasse photoreforming for hydrogen production using Pt/TiO2 as catalyst under UV irradiation","authors":"Patrícia Ferreira Silvaino, João Coutinho Ferreira, Saulo Amaral Carminati, Jorge Moreira Vaz and Estevam Vitorio Spinacé","doi":"10.1039/D5RA00481K","DOIUrl":"https://doi.org/10.1039/D5RA00481K","url":null,"abstract":"<p >Vinasse, a dark-colored aqueous byproduct of bioethanol production, contains a variety of organic compounds and inorganic salt ions. In this study, the photoreforming of vinasse was investigated using Pt/TiO<small>₂</small> as a catalyst under UV irradiation. The gaseous products generated were analyzed, revealing the formation of hydrogen (H<small>₂</small>) along with other gases, including CO<small>₂</small>, CH<small>₄</small>, CO, C<small>₂</small>H<small>₆</small>, C<small>₂</small>H<small>₄</small>, C<small>₃</small>H<small>₈</small>, and C<small>₄</small>H<small>₁₀</small>. When using filtered vinasse, H<small>₂</small> and other gaseous products were produced solely through photolysis, even in the presence of the Pt/TiO<small>₂</small> photocatalyst. Notably, photocatalytic H<small>₂</small> production was observed when inorganic salt ions were removed from the vinasse, and a lower concentration of vinasse was employed in the reaction medium.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5795-5800"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra00481k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143446403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unusual phenomena of ethylene homopolymerization catalyzed by α-diimine nickel emerging in a microflow platform†","authors":"Zeen Zhang, Tianjiao Li, Yong Dong and Yangcheng Lu","doi":"10.1039/D5RA00557D","DOIUrl":"https://doi.org/10.1039/D5RA00557D","url":null,"abstract":"<p >This study focuses on ethylene homopolymerization catalyzed by α-diimine catalysts within a designed microfluidic system. Distinct from conventional batch reactors, this microfluidic configuration effectively eradicates the reaction environment heterogeneity, thereby guaranteeing homogeneous reaction conditions and decoupling the mass transfer from the reaction process. This unique setup enables precise modulation of ethylene concentration, facilitating the isolation of variables to scrutinize the effects of temperature and pressure on the polymerization. By varying residence times, it's revealed that the reaction rate is ethylene concentration-independent. Variable separation studies between concentration and temperature show an inverse relationship between temperature and branching degree (BD), contrasting traditional batch reactions due to ethylene concentration changes. Pressure studies indicate that higher pressure leads to lower BD. Different product structures' steric hindrances influence the reaction rate; greater hindrance slows it down. These novel findings suggest microreactors offer new perspectives on late transition metal-catalyzed ethylene homopolymerization, potentially enabling breakthroughs in mass production.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5801-5807"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra00557d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143446404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction: Synthesis of poly-tetrahydropyrimidine antibacterial polymers and research of their basic properties.","authors":"Taimin Xu, Wenlong Li, Rong Zhang, Shuaibing Guo, Bing Yu, Hailin Cong, Youqing Shen","doi":"10.1039/d5bm90016f","DOIUrl":"https://doi.org/10.1039/d5bm90016f","url":null,"abstract":"<p><p>Correction for 'Synthesis of poly-tetrahydropyrimidine antibacterial polymers and research of their basic properties' by Taimin Xu <i>et al.</i>, <i>Biomater. Sci.</i>, 2022, <b>10</b>, 1026-1040, https://doi.org/10.1039/D1BM01465J.</p>","PeriodicalId":65,"journal":{"name":"Biomaterials Science","volume":" ","pages":""},"PeriodicalIF":5.8,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}