Chemistry - A European Journal最新文献

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Mechanochemical Synthesis of Mesoporous Copper Oxide for the Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid. 机械化学合成介孔氧化铜以氧化5-羟甲基糠醛为2,5-呋喃二羧酸。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-06 DOI: 10.1002/chem.71779
Peng Yang, Xiquan Chen, Hualei Hu, Soliman I El-Hout, Guojun Lan, Yong Yang, Guowen Lu, Qianquan Fang, Jian Zhang, Chunlin Chen
{"title":"Mechanochemical Synthesis of Mesoporous Copper Oxide for the Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid.","authors":"Peng Yang, Xiquan Chen, Hualei Hu, Soliman I El-Hout, Guojun Lan, Yong Yang, Guowen Lu, Qianquan Fang, Jian Zhang, Chunlin Chen","doi":"10.1002/chem.71779","DOIUrl":"https://doi.org/10.1002/chem.71779","url":null,"abstract":"<p><p>Mesoporous copper oxide (CuO) fabricated via mechanochemical milling was employed as a robust catalyst for the efficient synthesis of 2,5-furandicarboxylic acid (FDCA) in a sodium hypochlorite (NaClO) oxidation system. We demonstrate that introducing cetyltrimethylammonium bromide (CTAB) in the mechanochemical synthesis process successfully creates mesoporosity, reduces the size of CuO nanoparticles, and modulates the ratio between surface oxygen vacancies (O<sub>V</sub>) and lattice oxygen (O<sub>L</sub>). Owing to its minimized particle size, enlarged pore volume, and elevated O<sub>V</sub>/O<sub>L</sub> ratio, the CuO@0.4 CTAB catalyst delivers exceptional catalytic activity and reusability toward 5-hydroxymethylfurfural (HMF) oxidation, affording a maximum FDCA yield of 95.2% under optimal reaction conditions. Furthermore, maintaining the solution pH value above 12 greatly inhibits the over-oxidation of FDCA and slows the rapid consumption of NaClO during the reaction.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e71779"},"PeriodicalIF":3.6,"publicationDate":"2026-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Self-Assembly of a Chiral Pyrene-Bifuran-Imide Into Helical and Spherical Nanostructures. 手性芘-双联酰亚胺自组装成螺旋和球形纳米结构。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-06 DOI: 10.1002/chem.71770
Hadar R Yakir, Or Dishi, Yael Levi-Kalisman, Inna Popov, Linda J W Shimon, Ori Gidron
{"title":"Self-Assembly of a Chiral Pyrene-Bifuran-Imide Into Helical and Spherical Nanostructures.","authors":"Hadar R Yakir, Or Dishi, Yael Levi-Kalisman, Inna Popov, Linda J W Shimon, Ori Gidron","doi":"10.1002/chem.71770","DOIUrl":"https://doi.org/10.1002/chem.71770","url":null,"abstract":"<p><p>We report the solvent-dependent self-assembly of 1-Py<sub>2</sub>, a novel bifuran-imide building block functionalized with terminal pyrene units and an enantiopure, alanine-derived chiral side chain. In pure tetrahydrofuran, 1-Py<sub>2</sub> exists as a monomer with no electronic circular dichroism (ECD) signal. Increasing the water content to 60% drives the formation of highly organized hierarchical helical fibers. These chiral assemblies exhibit a strong ECD signal, and cryo-TEM measurements reveal an internal layer spacing of 3.7 nm within the helical fibers, indicative of a tail-to-tail bilayer arrangement. Upon further increasing the water content to 70%, the ECD signal is abolished as the molecules transition into nanospheres, accompanied by a bathochromic shift to an orange-red photoluminescence. This divergent aggregation highlights the potential of bifuran-imides as a platform for divergent assemblies.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e71770"},"PeriodicalIF":3.6,"publicationDate":"2026-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101645","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Postsynthetic Annulative π-Extension of Subphthalocyanines: Triphenylene- and [5]Helicene-Fused Chromophores. 亚酞菁合成后的环状π延伸:三苯基和[5]螺旋烯融合发色团。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-06 DOI: 10.1002/chem.71744
José García-Calvo, Maria Lahoz, Paula de la Rubia, Tomás Torres, M V Martinez-Diaz
{"title":"Postsynthetic Annulative π-Extension of Subphthalocyanines: Triphenylene- and [5]Helicene-Fused Chromophores.","authors":"José García-Calvo, Maria Lahoz, Paula de la Rubia, Tomás Torres, M V Martinez-Diaz","doi":"10.1002/chem.71744","DOIUrl":"https://doi.org/10.1002/chem.71744","url":null,"abstract":"<p><p>Postsynthetic annulative π-extension offers a direct route to reshape the π-surface of subphthalocyanines (SubPcs) without exposing elaborate phthalonitrile precursors to the harsh cyclotrimerization conditions. Here, a β,β-diiodo SubPc undergoes twofold Suzuki-Miyaura cross-coupling with biphenyl-2,2'-diboronic acid or racemic [1,1'-binaphthalene]-2,2'-diboronic acid to afford triphenylene-fused 1 and [5]helicene-fused 2 in 40% and 43% yield, respectively. Annulation redshifts the Q-band absorption and fluorescence maxima by up to 30 and 34 nm and increases the fluorescence quantum yield in CHCl<sub>3</sub> from 0.25 for parent SubPc 0 to 0.36 and 0.45 for 1 and 2. Electrochemistry and density functional theory indicate only modest changes in the frontier-orbital energies, with the low-energy electronic structure remaining largely SubPc-centered. Localized concentration- and temperature-dependent <sup>1</sup>H NMR shifts are consistent with lateral association involving the annulated polycyclic aromatic surface. Compound 2 is configurationally labile, but its enantiomers can be resolved by chiral HPLC and display mirror-image circular dichroism across the visible region before racemizing over several hours in dilute solution.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e71744"},"PeriodicalIF":3.6,"publicationDate":"2026-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101605","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Tin-Based Metal-Organic Framework Derived Sn-SnO2/Sn2O3@C With a Heterogeneous Structure as an Advanced Anode for High-Performance Lithium-Ion Batteries. 锡基金属-有机骨架衍生的非均相结构Sn-SnO2/Sn2O3@C作为高性能锂离子电池的先进阳极。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-06 DOI: 10.1002/chem.71777
Shikai Liu, Xiaoyuan Sang, Eswaramoorthi Thiruganasambandam, Huimin Jiang, Liyan Zhou, Ziping Jin, Jianjian Lin
{"title":"Tin-Based Metal-Organic Framework Derived Sn-SnO<sub>2</sub>/Sn<sub>2</sub>O<sub>3</sub>@C With a Heterogeneous Structure as an Advanced Anode for High-Performance Lithium-Ion Batteries.","authors":"Shikai Liu, Xiaoyuan Sang, Eswaramoorthi Thiruganasambandam, Huimin Jiang, Liyan Zhou, Ziping Jin, Jianjian Lin","doi":"10.1002/chem.71777","DOIUrl":"https://doi.org/10.1002/chem.71777","url":null,"abstract":"<p><p>Tin-based oxides are recognized as promising high-capacity anode materials for lithium-ion batteries owing to their high theoretical specific capacity and favorable operating voltage. Nevertheless, their widespread practical implementation has been hindered by substantial volume fluctuations during lithiation/delithiation processes, as well as inferior rate capability. In this work, we synthesized a tin-based metal-organic framework (Sn-MOF) precursor at room temperature and subsequently transformed it via annealing treatment into a heterostructure Sn-SnO<sub>2</sub>/Sn<sub>2</sub>O<sub>3</sub>@C composites. This self-sacrificing MOF-derived strategy yields a material featuring both a conductive carbon coating and an integrated SnO<sub>2</sub>/Sn<sub>2</sub>O<sub>3</sub> heterostructure, which collectively enhance electronic conductivity and mitigate volume expansion. Benefiting from the synergistic effect between the carbon matrix and the heterointerface, the anode material exhibits excellent electrochemical performance. Electrochemical tests demonstrate that the anode material presents a high reversible capacity (1242 mAh g<sup>-1</sup> at 0.1C), and its first-cycle coulombic efficiency reached 80.4%, a remarkable rate capability (501 mAh g<sup>-1</sup> at 5C), and a high lithium-ion diffusion coefficient. Furthermore, the electrode retains a capacity of 800 mAh g<sup>-1</sup> after 800 cycles at 500 mA g<sup>-1</sup>. This work establishes an effective heterointerface engineering approach and offers a viable design strategy for fabricating Sn-based anode materials that combine long-term cycling stability with high-rate capability.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e71777"},"PeriodicalIF":3.6,"publicationDate":"2026-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Role of the Benzyl Substituent in Binding of f-Elements by Diglycolamides: A Combined Solvent Extraction, Spectroscopic, and X-Ray Diffraction Study. 苯取代基在二醇酰胺结合f元素中的作用:溶剂萃取、光谱和x射线衍射的联合研究。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-05 DOI: 10.1002/chem.71760
Yu T Tikhomirova, S P Mosaleva, V E Sharov, A A Sivolap, K A Lyssenko, A M Fedoseev, G V Kostikova
{"title":"Role of the Benzyl Substituent in Binding of f-Elements by Diglycolamides: A Combined Solvent Extraction, Spectroscopic, and X-Ray Diffraction Study.","authors":"Yu T Tikhomirova, S P Mosaleva, V E Sharov, A A Sivolap, K A Lyssenko, A M Fedoseev, G V Kostikova","doi":"10.1002/chem.71760","DOIUrl":"https://doi.org/10.1002/chem.71760","url":null,"abstract":"<p><p>Two new diglycolamides bearing benzyl substituents on the amide moieties-N,N'-dibutyl-N,N'-dibenzyldiglycolamide and N,N'-dibenzyl-N, N'-diphenyldiglycolamide were synthesized. The extraction of f-element cations and a number of associated metals by these compounds was also studied. A significant influence of the amide fragment structure on the extraction ability, selectivity, and composition of the extracted complexes was demonstrated. Conditions were found for the purification of An(III) and An(IV) from uranium and most fission products. The complex formation of f-elements (using Nd) with the ligands under consideration was studied by spectrophotometric titration. A compound of neodymium nitrate with DBnDPhDGA, with the composition [Nd(DBnDPhDGA)<sub>2</sub>(H<sub>2</sub>O)<sub>3</sub>](NO<sub>3</sub>)<sub>3</sub>·2C<sub>2</sub>H<sub>5</sub>OH, was isolated in crystalline form, and its structure was characterized by x-ray diffraction.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e71760"},"PeriodicalIF":3.6,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 Characterization of Hemiindigo-Based Glycoside and Glycomacrocycle. 半靛蓝糖苷及糖环的合成与表征。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-05 DOI: 10.1002/chem.71764
Guilhem Fontaine, Rémi Métivier, Guillaume Laurent, Régis Guillot, Juan Xie
{"title":"Synthesis and Characterization of Hemiindigo-Based Glycoside and Glycomacrocycle.","authors":"Guilhem Fontaine, Rémi Métivier, Guillaume Laurent, Régis Guillot, Juan Xie","doi":"10.1002/chem.71764","DOIUrl":"10.1002/chem.71764","url":null,"abstract":"<p><p>As visible light responsive molecular tools, hemiindigo photoswitches are attracting increasing research interest. The development of chiral hemiindigo derivatives could expand their application fields. We synthesized the first hemiindigo-based glycoside and glycomacrocycle in a few steps through Click reaction. These compounds can be readily photoisomerized under visible light irradiation, with a high photoconversion yield and good fatigue resistance under anaerobic conditions. Compared to the acyclic derivatives, the glycomacrocyclic hemiindigo linked through N-substitution on the indoxyl moiety displayed a constrained molecular geometry, significantly modifying the shape of the absorption band in the visible. The hemiindigo glycomacrocyle also exhibited more efficient Z⇄E photoisomerization compared to its acyclic counterpart, with a two-fold increase of the photochromic quantum yield (0.34 for Φ<sub>Z</sub> <sub>→</sub> <sub>E</sub> and 0.12 for Φ<sub>E</sub> <sub>→</sub> <sub>Z</sub>). These observed specific photophysical behaviors were rationalized using DFT and TD-DFT calculations. The most twisted E-macrocycle displayed chiroptical activity, allowing an on-off chiroptical switching upon Z→E→Z photoisomerization. All of the investigated hemiindigo derivatives exhibited fluorescence in their Z-form.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e71764"},"PeriodicalIF":3.6,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
An N-acyl Donor for Serine/Threonine Ligation Involving a Direct N-to-N Acyl Shift. 涉及n -酰基直接移位的丝氨酸/苏氨酸连接的n -酰基供体。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-05 DOI: 10.1002/chem.71755
Takafumi Iwasaki, Rintaro Kaguchi, Toyotaka Sato, Satoshi Takahashi, Motohiro Horiuchi, Shin-Ichi Yokota, Satoshi Ichikawa, Akira Katsuyama
{"title":"An N-acyl Donor for Serine/Threonine Ligation Involving a Direct N-to-N Acyl Shift.","authors":"Takafumi Iwasaki, Rintaro Kaguchi, Toyotaka Sato, Satoshi Takahashi, Motohiro Horiuchi, Shin-Ichi Yokota, Satoshi Ichikawa, Akira Katsuyama","doi":"10.1002/chem.71755","DOIUrl":"https://doi.org/10.1002/chem.71755","url":null,"abstract":"<p><p>Developing precise peptide modification protocols is crucial for peptide-based drug development. While chemical ligation addresses this, conventional methods often face difficulties such as side reactions due to the high electrophilicity of S- or O-acyl donors. Here we developed an N-(2-formylphenyl)-hydroxamate (HDX) ester as an N-acyl donor for chemical ligation involving a direct N-to-N acyl shift, eliminating the need for S- or O-acyl compounds. Mechanistic studies revealed kinetic selectivity between substrates and the reversibility of the acyl shift, suggesting the possibility achieving chemoselectivity through kinetic and thermodynamic control. In addition, an HDX ester was applied to the structural modification of polymyxin derivatives, demonstrating that HDX esters can be useful for the modification of complex peptides. These findings provide a blueprint for designing N-acyl donors for chemical ligation, accelerating the advancement of peptide-based therapeutics.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e71755"},"PeriodicalIF":3.6,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Spatially Decoupled Bulk-Surface Engineering of Single-Crystal Li-Rich Cathodes via a Rigidified Framework and Frictionless Li-Ion Pathway. 基于刚性框架和无摩擦锂离子通道的单晶富锂阴极空间解耦体面工程。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-05 DOI: 10.1002/chem.71736
Danfeng Jiang, Haotian Dong, Yingyu Shen, Jiaxin Li, Xuedi Yuan, Jiateng Shi, Jiajia Li, Chunshan Li, Haitao Zhang
{"title":"Spatially Decoupled Bulk-Surface Engineering of Single-Crystal Li-Rich Cathodes via a Rigidified Framework and Frictionless Li-Ion Pathway.","authors":"Danfeng Jiang, Haotian Dong, Yingyu Shen, Jiaxin Li, Xuedi Yuan, Jiateng Shi, Jiajia Li, Chunshan Li, Haitao Zhang","doi":"10.1002/chem.71736","DOIUrl":"https://doi.org/10.1002/chem.71736","url":null,"abstract":"<p><p>Lithium-rich manganese-based oxides (LRMOs) are attractive next-generation cathodes for lithium-ion batteries (LIBs), owing to their ultrahigh capacity and high operating potential. Although single-crystal LRMOs (SC-LRMOs) mitigate intergranular fractures associated with polycrystalline particles, they still suffer from sluggish Li<sup>+</sup> transport and intragranular fatigue driven by uncontrolled oxygen release. Herein, a spatially decoupled \"rigidified framework-frictionless pathway\" strategy integrating bulk Zr<sup>4+</sup> doping with oleic acid (OA)-induced surface reconstruction is proposed. Comprehensive characterizations and density functional theory (DFT) calculations reveal that Zr<sup>4+</sup> substitution rigidifies the bulk lattice by reducing the antibonding orbital occupancy of neighboring Mn─O bonds, suppressing oxygen loss and intragranular microcracking. In contrast, surface-localized OA-induced thermal reduction generates oxygen vacancies (O<sub>v</sub>) and triggers a layered-to-spinel reconstruction near the surface, thereby enabling rapid Li<sup>+</sup> transport. Within the modified framework, the introduced O<sub>v</sub> upshifts the O 2p band center and enhances local anionic polarizability, effectively screening Li─O electrostatic repulsion and lowering the Li<sup>+</sup> migration barrier from 0.548 to 0.405 eV. Hence, the optimized Zr-SC@OA cathode exhibits an initial Coulombic efficiency (ICE) of 86.6% and a reversible capacity of 298.8 mAh g<sup>-1</sup>. This bulk-surface decoupling design offers a rational strategy to reconcile thermodynamic stability with transport kinetics in high-energy anionic-redox cathodes.</p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":" ","pages":"e71736"},"PeriodicalIF":3.6,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Supramolecular Photosensitizers: From Engineering Principles to Functional Applications 超分子光敏剂:从工程原理到功能应用。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-01 Epub Date: 2026-06-23 DOI: 10.1002/chem.71305
Lingfeng Fan, Qiao Song
{"title":"Supramolecular Photosensitizers: From Engineering Principles to Functional Applications","authors":"Lingfeng Fan,&nbsp;Qiao Song","doi":"10.1002/chem.71305","DOIUrl":"10.1002/chem.71305","url":null,"abstract":"<div>\u0000 \u0000 <p>Organic photosensitizers (PSs) are a class of photoactive molecules capable of generating reactive oxygen species (ROS) upon light irradiation, with their performance largely governed by their excited-state properties. While continuous efforts have focused on developing new PSs through molecular design, supramolecular chemistry provides a complementary and versatile platform for regulating the excited states of conventional PSs to construct novel supramolecular PSs. In this review, we summarize recent supramolecular engineering strategies that not only improve key properties, such as solubility, biocompatibility, ROS generation capability, and photostability, but also introduce advanced functionalities, including stimuli-responsive activation, assembly-induced emergence of photosensitizing activity, and regulation of Type I/Type II photodynamic pathways. Moreover, the applications of supramolecular PSs in diverse photochemical and biomedical fields are comprehensively overviewed, highlighting their unique advantages over small-molecule PSs. We hope that this review will bring more inspiration and possibilities for advancing the field of supramolecular PSs and inspire future innovations in supramolecular photochemistry and photomedicine.</p>\u0000 </div>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":"32 37","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148306329","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Theoretical Insights into the Formation and Optical Properties of C60out and C60in Supramolecular Isomerism 超分子异构体中C60 out和C60的形成和光学性质的理论认识。
IF 3.6 2区 化学
Chemistry - A European Journal Pub Date : 2026-10-01 Epub Date: 2026-06-23 DOI: 10.1002/chem.71264
Xiao Huang, Yong-Bi Wang, Feng-Wei Gao, Rong-Lin Zhong, Zhong-Min Su
{"title":"Theoretical Insights into the Formation and Optical Properties of C60out and C60in Supramolecular Isomerism","authors":"Xiao Huang,&nbsp;Yong-Bi Wang,&nbsp;Feng-Wei Gao,&nbsp;Rong-Lin Zhong,&nbsp;Zhong-Min Su","doi":"10.1002/chem.71264","DOIUrl":"10.1002/chem.71264","url":null,"abstract":"<div>\u0000 \u0000 <p>This work investigates how the spatial arrangement of host-guest complexes influences their nonlinear optical (NLO) responses, focusing on the isomerism of cycloparaphenylene (CPP) and fullerene (C<sub>60</sub>) systems. Using density functional theory (DFT), we compare the geometry and NLO properties of C<sub>60</sub> located inside (C<sub>60</sub><i><sup>in</sup></i>) and outside (C<sub>60</sub><i><sup>out</sup></i>) of boron- and nitrogen-doped nanorings (BCP and NCP). C<sub>60</sub><i><sup>in</sup></i> form is more stable due to strong dispersion interactions, while C<sub>60</sub><i><sup>out</sup></i> isomers yield significantly higher first hyperpolarizabilities (<i>β</i><sub>tot</sub>). This performance difference arises from the distinct charge-transfer (CT) pathways, where C<sub>60</sub><i><sup>out</sup></i>@BCP exhibits large intramolecular CT within the host, whereas C<sub>60</sub><i><sup>out</sup></i>@NCP induces a new intermolecular CT process from the host to the guest. Furthermore, C<sub>60</sub><i><sup>out</sup></i> form exhibits high sensitivity to external electric fields, allowing for effective modulation of second-order NLO responses. These findings propose that C<sub>60</sub><i><sup>out</sup></i> form is distinct from the traditional C<sub>60</sub>@[10]CPP, offering new idea for designing high-efficiency organic optoelectronic materials.</p>\u0000 </div>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":"32 37","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148306399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
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