Journal of Chemical Sciences最新文献_第6页

Calculation of field emission parameters from short carbon nanotubes with structural defects 含结构缺陷的短碳纳米管场发射参数的计算

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-06-03 DOI: 10.1007/s12039-026-02538-3

Oleg Borisovich Tomilin, Evgeniya Valerievna Rodionova, Evgeniy Anatolyevich Rodin, Alexander Vladimirovich Knyazev, Nikolai Alexandrovich Poklonski

{"title":"Calculation of field emission parameters from short carbon nanotubes with structural defects","authors":"Oleg Borisovich Tomilin, Evgeniya Valerievna Rodionova, Evgeniy Anatolyevich Rodin, Alexander Vladimirovich Knyazev, Nikolai Alexandrovich Poklonski","doi":"10.1007/s12039-026-02538-3","DOIUrl":"10.1007/s12039-026-02538-3","url":null,"abstract":"<div><p>The work is devoted to studying the influence of structural surface defects in short carbon nanotubes with chirality (n,0) and (n,n) on their emission properties. Quantum chemical modeling (using DFT/B3LYP/6-31G method) was performed on the electronic structure of 180 model carbon nanotubes containing Stone–Wales defects, inverse Stone–Wales defects, and carbon vacancy defects of various sizes and concentrations. An analysis of the electron density distribution demonstrated that electron emission centers are located, both at the end faces of the nanotubes and at vacancy defect sites. Using the theory of emission molecular orbitals, it was found that these electron emission centers generate emission currents at various external electric field strengths: vacancy defects generate an emission current starting with weak fields, while emission from the end faces of the nanotubes occurs only when a threshold electric field strength is reached. The obtained results directly explain the experimentally observed emission currents. The influence of defects in model nanotubes on their stability was studied. The energies required to form carbon framework defects in the model nanotubes were determined.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div><div><p>Schematic representation of Stone-Wales (SW, InvSW) and vacancy defects (V1, V2, V3) in carbon nanotubestructures. The diagram illustrates the formation pathways and energy relationships (E) between diff erent defectconfi gurations, showing how sequential carbon atom removal (-1C, -2C, -3C) leads to increasingly complex vacancydefects and their impact on CNT structure</p></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148172525","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

Doubly interpenetrating cubic network of a copper(II) coordination polymer assembled by succinate and pyrazine 琥珀酸盐和吡嗪组装的铜（II）配位聚合物的双互穿立方网络

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-30 DOI: 10.1007/s12039-026-02544-5

Saladi Nirupama, Sathish K Kurapati, Sunirban Das, Samudranil Pal

{"title":"Doubly interpenetrating cubic network of a copper(II) coordination polymer assembled by succinate and pyrazine","authors":"Saladi Nirupama, Sathish K Kurapati, Sunirban Das, Samudranil Pal","doi":"10.1007/s12039-026-02544-5","DOIUrl":"10.1007/s12039-026-02544-5","url":null,"abstract":"<div><p>Reaction of Cu(NO<sub>3</sub>)<sub>2</sub>·3H<sub>2</sub>O, disodium succinate (suc) and pyrazine (pyz) in a 2:2:1 mole ratio under hydrothermal conditions provides the coordination polymer [Cu(suc)(pyz)<sub>0.5</sub>]<sub>n</sub>. Elemental analysis confirmed the composition of the compound. The structure of [Cu(suc)(pyz)<sub>0.5</sub>]<sub>n</sub> has been determined by single-crystal X-ray crystallographic studies. In this polymer, each Cu<sup>2</sup><sup>+</sup> center is equatorially coordinated to four succinate O-atoms and the pyrazine N-atom occupies the apical position. The structure reveals the formation of two-dimensional square grids of the succinate-bridged paddle-wheel {Cu<sub>2</sub>(μ-suc)<sub>4</sub>} units. The paddle-wheel units of the parallel square grids are further connected by the pyrazine molecules to form an α-Po-type network, two of which form an interpenetrating framework structure. Physical characteristics are consistent with the structure, composition and phase purity of the compound. The Brunauer–Emmett–Teller analysis of N<sub>2</sub> adsorption–desorption measurements revealed a non-porous behavior of this coordination polymer.</p><h3>Graphical abstract</h3><p>A new copper(II) coordination polymer, [Cu(suc)(pyz)<sub>0.5</sub>]<sub>n</sub>, having a doubly interpenetrating α- Po-type three-dimensional framework is reported.</p>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148173343","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

Retraction Note: Optical detection of nitroaromatic compounds using MAPbBr3 at room temperature 注：室温下使用MAPbBr3进行硝基芳香族化合物的光学检测

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-28 DOI: 10.1007/s12039-026-02552-5

Rajit Sikka, Pawan Kumar

引用次数: 0

Ligand-enabled stabilisation of elusive copper metallocenes 难以捉摸的茂铜金属的配体稳定性

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-26 DOI: 10.1007/s12039-026-02548-1

Rajan Yadav, Susanta Hazra

{"title":"Ligand-enabled stabilisation of elusive copper metallocenes","authors":"Rajan Yadav, Susanta Hazra","doi":"10.1007/s12039-026-02548-1","DOIUrl":"10.1007/s12039-026-02548-1","url":null,"abstract":"<div><p>The synthesis and isolation of copper metallocenes have remained a long-standing challenge in organometallic chemistry due to the inherent propensity of copper to promote carbon–carbon bond formation rather than sustaining in the sandwich coordination. Evans and coworkers addressed this obstacle and reported a ligand-centric strategy for isolating bis(cyclopentadienyl) copper complexes using sterically encumbered tri-tert-butylcyclopentadienyl (Cp<sup>ttt</sup>) ligands. Computational and spectroscopic analyses suggest that, despite a change in formal oxidation states of copper from +1 to +3, the electronic charge at the copper centre remains largely invariant, highlighting the dominant role of ligand-based charge delocalisation and dynamic coordination. This work establishes a conceptual framework for stabilising electronically flexible, low-coordinate metal centres, and provides new insights into the interplay between steric confinement and electronic structure in transition-metal complexes.</p><h3>Graphical abstract</h3><p>A missing member of the 3d metallocene series has been realised through the synthesis and structural characterisation of Cp<sup>ttt</sup>₂Cu, the first neutral bis(cyclopentadienyl) copper complex, providing a true ‘cuprocene’ analogue and redefining bonding at copper. Importantly, the ligand has the flexibility of coordination to stabilise Cu in this set of three metallocenes, both in terms of structure and electron delocalisation.\u0000</p><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009831","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

pH-Controlled electrochemical hydroxylation of acetanilide into value-added active pharmaceutical ingredients: A dual pathway synthesis of paracetamol and hydroquinone 乙酰苯胺在ph控制下的电化学羟基化反应生成增值活性药物成分：对乙酰氨基酚和对苯二酚的双途径合成

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-26 DOI: 10.1007/s12039-026-02524-9

Mayur D Baravkar, Bhagavatula L V Prasad

{"title":"pH-Controlled electrochemical hydroxylation of acetanilide into value-added active pharmaceutical ingredients: A dual pathway synthesis of paracetamol and hydroquinone","authors":"Mayur D Baravkar, Bhagavatula L V Prasad","doi":"10.1007/s12039-026-02524-9","DOIUrl":"10.1007/s12039-026-02524-9","url":null,"abstract":"<div><p>A novel pH-controlled electrochemical method has been developed for the selective conversion of acetanilide into two value-added products, i.e., paracetamol and hydroquinone, via dual and tunable reaction pathways. It is shown that by adjusting the pH, and varying the electrolyte and the reaction environment specific oxidative transformations could be favored, allowing fine control over product selectivity and yield. This entire process is carried out under mild ambient conditions, eliminating the need for hazardous oxidants, specialized catalysts, or high temperatures, thereby supporting green chemistry principles. The electrochemical process also demonstrated excellent functional group tolerance, high atom economy, and minimal waste generation, highlighting its environmental and economic benefits. Its operational simplicity and scalability make it an attractive alternative to traditional multi-step methods for producing key intermediates used in drug manufacturing, fine chemicals, active pharmaceutical ingredients, and the polymer industry. This work showcases the potential of strategic electrochemical pH modulation as a powerful tool for sustainable chemical synthesis utilizing electrochemical organic transformations.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009836","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

Correction to: Encapsulation of interstellar molecules inside fullerenes: A molecular capture perspective 修正：星际分子在富勒烯内的封装：分子捕获的观点

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-26 DOI: 10.1007/s12039-026-02521-y

Muthupandi Senthilkumar, Mahesh Kumar Ravva, Elumalai Varathan, Ravinder Pawar, Muthuramalingam Prakash, Venkatesan Subramanian

引用次数: 0

Correction to: PyCRDFT: A Python package to evaluate chemical reactivity descriptors within conceptual DFT PyCRDFT：一个Python包，用于在概念DFT中评估化学反应性描述符

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02520-z

Oscar Xavier Guerrero-Gutiérrez, Ashley Acosta-García, Alberto Vela

引用次数: 0

Spectral tuning in cyanobacteriochrome 蓝藻色素的光谱调谐

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02534-7

Samidh Ghosh, Pradipta Dey, Debashree Ghosh

{"title":"Spectral tuning in cyanobacteriochrome","authors":"Samidh Ghosh, Pradipta Dey, Debashree Ghosh","doi":"10.1007/s12039-026-02534-7","DOIUrl":"10.1007/s12039-026-02534-7","url":null,"abstract":"<div><p>The cyanobacteriochromes are characterized by chromophores that are akin to phytochromes, but with a much larger variability in their spectral characteristics. In this study, we aim to unearth the reason for this increased variability in their spectral features. We employ a combination of high-level quantum mechanical and molecular mechanical calculations for this purpose. Quite surprisingly, we observe that instead of the electrostatic effect, it is predominantly the cavity effect of the protein that brings about a structural change of the chromophore, leading to a spectral shift. We also attempt to decipher the individual contribution of the amino acid residues near the cavity, which interact significantly with the chromophore. Understanding the subtle details will help these photoreceptor proteins to emerge as a promising source of optogenetic tools in near future.</p><h3>Graphical abstract</h3><p>In this work we have elucidated the spectral tuning mechanism in a cyanobacteriochrome. The blue shift of absorption spectra is governed by the structural effect of the protein rather than the electrostatic effect. We have proposed a general protocol to calculate this spectral shift using hybrid QM/MM approaches in photoreceptors.\u0000</p><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009542","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

Hydrogen bond potentials for some HCN and HNC complexes 一些HCN和HNC配合物的氢键电位

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02530-x

Shashank Sahu, Amresh Kumar, Elangannan Arunan

{"title":"Hydrogen bond potentials for some HCN and HNC complexes","authors":"Shashank Sahu, Amresh Kumar, Elangannan Arunan","doi":"10.1007/s12039-026-02530-x","DOIUrl":"10.1007/s12039-026-02530-x","url":null,"abstract":"<div><p>Though hydrogen bonding has been discussed for over a century now, no hydrogen bonding potential has been proposed yet. In recent years, Shahi and Arunan [<i>Phys. Chem. Chem. Phys.</i> <b>16</b>(42), 22935–22952 (2014)] and Hays <i>et al.</i> [<i>Nature Chem</i> <b>14</b>(7), 811–815 (2022)] reported results that suggested that HNC has stronger intermolecular interaction than HCN, though both have nearly identical dipole moment. Theoretical estimation on charges indicated that the H in HNC has a higher charge than that in HCN. This suggested that the HCN/HNC interaction could be charge-dipole and the potential could show <i>r</i><sup><i>−2</i></sup> dependence. We examined the potential energy curves of HCN/HNC complexes with HB acceptors, including HF, HCN, HNC, C<sub>2</sub>H<sub>4</sub>, C<sub>2</sub>H<sub>2</sub>, and Ar through MP2/(full)/aug-cc-PVTZ level of calculations. The initial three acceptors possess significant dipole moments, the subsequent two exhibit a quadrupole moment, and the last acceptor, Ar, features a spherical electron cloud on average. Depending on the acceptor, the interactions could vary as charge-dipole, charge-quadrupole, and charge-induced dipole. Our results show that the attractive part of the potentials do vary as r<sup>−n</sup> as expected for these interactions, though all of them have a geometry that could be characterized as hydrogen bonded. This work confirms that hydrogen bonding cannot be attributed to any single physical force.</p><h3>Graphical Abstract</h3><p>Hydrogen bond potential energy curve for the HF⋯HCN and C2H2⋯HCN complexes show 1/r<sup>2</sup> and 1/r<sup>3</sup> dependence as expected for chargedipole and charge-quadrupole interactions. This shows that the common description of hydrogen bonding as dipole-dipole interaction is inaccurate</p><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009543","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}

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Vibrational dephasing of a Morse oscillator 莫尔斯振荡器的振动减相

IF 2 4区化学

Journal of Chemical Sciences Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02518-7

Sushanta Dattagupta

引用次数: 0