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Magneto-optical properties of heavily Fe-doped GaAs: a density functional approach

Phys. Chem. Chem. Phys., 2024, 26,27510-27518
DOI: 10.1039/D4CP03101F, Paper
J. Zarpellon, D. H. Mosca, J. Varalda
Heavily Fe-doped GaAs, investigated using a DFT approach, reveals a spin polarized electronic band structure correlated with magnetic circular dichroism and complex Kerr and Faraday rotation angles in agreement with some previous experiments.
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Comparing coupled cluster and composite quantum chemical methods for computing activation energies and reaction enthalpies of radical propagation reactions

Phys. Chem. Chem. Phys., 2024, 26,27536-27543
DOI: 10.1039/D4CP03676J, Paper
Timothy B. Huber, Ralph A. Wheeler
The accuracy of DLPNO-CCSD(T)/CBS and composite methods G3(MP2)-RAD and CBS-RAD is assessed against CCSD(T)/aug-cc-pVTZ for activation energies and reaction enthalpies in hydrocarbon radical addition reactions relevant to free radical polymerization.
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An in-depth investigation of lead-free KGeCl3 perovskite solar cells employing optoelectronic, thermomechanical, and photovoltaic properties: DFT and SCAPS-1D frameworks

Phys. Chem. Chem. Phys., 2024, 26,27704-27734
DOI: 10.1039/D4CP02974G, Paper
Md. Tarekuzzaman, Mohammad Hasin Ishraq, Md. Shahazan Parves, M. A. Rayhan, Sohail Ahmad, Md. Rasheduzzaman, K A Al Mamun, M. Moazzam Hossen, Md. Zahid Hasan
Crystal structure of KGeCl3 and the design configuration of the KGeCl3-based PSC.
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Electrochemical system of nitrogen-doped TiO2, Fe–N–C, and copper hexacyanoferrate electrodes for photo-assisted energy conversion in acidic wastewater treatment

Phys. Chem. Chem. Phys., 2024, 26,27498-27509
DOI: 10.1039/D4CP02063D, Paper
Bianca Tainá Ferreira, Matheus Martins, Fritz Huguenin
This study examines the electrochemical performance of nitrogen-doped TiO2, Fe–N–C, and CuHCF electrodes for energy conversion in acidic solution neutralization, capturing 62.9 kJ per mole of protons.
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Experimental and theoretical study of the Sn–O bond formation between atomic tin and molecular oxygen

Phys. Chem. Chem. Phys., 2024, 26,27763-27771
DOI: 10.1039/D4CP03687E, Paper
Iakov A. Medvedkov, Anatoliy A. Nikolayev, Shane J. Goettl, Zhenghai Yang, Alexander M. Mebel, Ralf I. Kaiser
In this article, we combine state-of-art electronic structure calculations and crossed beam experiments to expose the reaction dynamics of 120Sn(3Pj) + 16O2(X3Σg) → 120Sn16O(X1Σ+) + 16O(3P) reaction that involve extensive ISC.
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Fundamental basis of mechanochemical reactivity

Phys. Chem. Chem. Phys., 2024, 26,27245-27247
DOI: 10.1039/D4CP90153C, Editorial
Adam A. L. Michalchuk, Francesco Delogu
This themed collection includes a collection of articles on the fundamental basis of mechanochemical reactivity.
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Theoretical insight into photodeactivation mechanisms of adenine–uracil and adenine–thymine nucleobase pairs

Phys. Chem. Chem. Phys., 2024, 26,27807-27816
DOI: 10.1039/D4CP02817A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Kinga Szkaradek, Robert W. Góra
Ab initio calculations elucidate plausible intramolecular photoinduced relaxation pathways involving ring puckering and an efficient intersystem crossing in A–U and A–T base pairs, potentially hindering electron-driven proton transfer detection.
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Hydrogen tunneling with an atypically small KIE measured in the mediated decomposition of the Co(CH3COOH)+ complex

Phys. Chem. Chem. Phys., 2024, 26,27741-27750
DOI: 10.1039/D4CP02722A, Paper
Open Access
Simon U. Okafor, Gabriele Pinto, Michael Brdecka, William Smith, Tucker W. R. Lewis, Michael Gutierrez, Darrin J. Bellert
Rate-limiting hydrogen/deuterium tunneling rate constants are measured in the photon initiated decay of Co(CH3COOH)+ with small KIE values.
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Insights of the peroxychloroformyl radical ClC(O)OO via microwave spectrum

Phys. Chem. Chem. Phys., 2024, 26,27669-27676
DOI: 10.1039/D4CP03506B, Paper
Ching-Hua Chang, Wen Chao, Cheng-Han Tsai, Mitchio Okumura, Frank A. F. Winiberg, Yasuki Endo
Pure rotational spectra of trans-ClC(O)O2 (left) and cis-ClC(O)O2 (right), and the potential energy curve connecting the two conformers. The energy diagram and the observed transitions for the trans-ClC(O)O2 are also shown.
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Strategy for predicting catalytic activity of catalysts with hierarchical nanostructures

Phys. Chem. Chem. Phys., 2024, 26,27371-27381
DOI: 10.1039/D4CP03102D, Paper
Zidi Zhu, Daoming Huan, Jingchao Yuan, Dan Zhang, Aijun Li, Jiujun Zhang
This study constructs a multiphysics model that successfully replicates experimental results, introducing an improved Thiele modulus to enhance the prediction of catalytic activity in hierarchical nanostructured SOFC electrodes.
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Dynamics of ionic liquids by means of nuclear magnetic resonance relaxation – overview of theoretical approaches

Phys. Chem. Chem. Phys., 2024, 26,27248-27259
DOI: 10.1039/D4CP03183K, Review Article
Danuta Kruk, Elzbieta Masiewicz, Roksana Markiewicz, Rajendra Kumar Singh
Nuclear magnetic resonance relaxometry probes the translational and rotational dynamics of ionic liquids. To take advantage of this unique experimental potential, appropriate theoretical models are needed.
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A theoretical investigation on the OER and ORR activity of graphene-based TM–N3 and TM–N2X (X = B, C, O, P) single atom catalysts by density functional theory calculations

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03779K, Paper
Jiaxiang Wu, Erjun Kan, Cheng Zhan
Promising ORR/OER single atom catalysts have been designed in the form of TM–N2X via DFT simulation.
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Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Phys. Chem. Chem. Phys., 2024, 26,27567-27582
DOI: 10.1039/D4CP02806F, Paper
D. Bostan, B. Mandal, D. Babikov
When the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.
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Performance of functionalized graphene oxide with organic radical scavengers in proton exchange membranes

Phys. Chem. Chem. Phys., 2024, 26,27817-27828
DOI: 10.1039/D4CP03151B, Paper
Yu Hu, Jiaxing Wang, Shuai Wang, Yuan Feng
A diazonium salt reaction is used to prepare benzoic acid-functionalized graphene oxide as a bi-functional filler for a Nafion membrane, and the corresponding composite membrane has improved chemical durability and proton conductivity.
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Exploring the valleytronic, optical, and piezoelectric properties of Janus MoBXY2 (X = N, P; Y = S, Se, Te) monolayers for multifunctional applications

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03793F, Paper
Luogang Xie, Lingli Wang, YanDong Ma, Hongyan Lu, Yang Yang
Unveiling novel Janus MoBXY2 monolayers with unique valleytronic, optical, and piezoelectric properties for multifunctional applications.
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A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03537B, Paper
Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy Huong
The introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.
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Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02296C, Paper
Open Access
Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’Angelo
An anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.
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Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02947J, Paper
Paulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson Duarte
Unveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.
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First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP04077E, Paper
Anjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. Murali
Motivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X=Se/Te, Y=I/Br). From the Bader charges, the elec-tric dipole...
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A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03153A, Paper
Jiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua Zhu
The chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process.
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Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03014A, Paper
Yinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang, Jianyong Liu
Combustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers.
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Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03677H, Paper
Francielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.
{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...
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Intermolecular Hydrogen Bonding Delineates Stability of Non-canonical Adenine Base Pairs: A First-Principles Study

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02875A, Paper
Nicholas Adu-Effah, Nabanita Saikia
Non-canonical nucleobase pairs differ from canonical Watson-Crick (WC) pairs in their hydrogen bonding patterns. This study uses density functional theory with empirical dispersion correction to examine the stability and electronic...
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Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03380A, Paper
Zhijie Dai, Zhengbing Xiao, Dahong Zhao, Sunhang Xiao, Yuanchun Huang, Qingsong Dai
Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment.
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Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01324G, Paper
Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke Shiratori
CeO2 supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.
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Deciphering the spectroscopic and thermodynamic aspects of binding of biologically important antioxidants with the alkali induced state of human serum albumin

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03636K, Paper
Anjali Maheshwari, Nand Kishore
Protein–ligand interactions are crucial for developing and identifying novel therapeutic targets.
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Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03303E, Paper
Eline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De Vleeschouwer
The NLO response of hexaphyrins is traced back to its driving forces using kernel ridge regression and explainable machine learning. Orbital and charge-transfer based features play a key role, as opposed to aromaticity and geometrical descriptors.
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Annealing approach to form a nanotube from graphdiyne ribbon: A theoretical prediction

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03573A, Paper
Bo Song, Kun Cai, Jiao Shi, Qinghua Qin
A precisely controllable heat treatment process is critical for nanofabrication. We developed a two-step method to fabricate a graphdiyne nanotube (GNT) through heat treatment in an argon environment. Initially, we...
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Magnetic field enhanced discharge and water activation of atmospheric pressure plasma jet: effect of assistance region and underlying physico-chemical mechanism

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03938F, Paper
Xiongfeng Zhou, Bin Chen, Hua Liao, Kun Liu
Magnetic field-assistance holds the promise of becoming a new or complementary approach to enhance the efficiency of atmospheric pressure plasma jet (APPJ), but there is currently a lack of research...
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ical

Singer Dana Razik and her family feature in an original musical production, Rooh-E-Mardem

Dana Razik and her family unite for an original music video Rooh-E-Mardem



  • Life & Style

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Radical reactions enabled by polyfluoroaryl fragments: photocatalysis and beyond

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00889D, Review Article
Mikhail O. Zubkov, Alexander D. Dilman
The review summarizes advances in the radical chemistry of polyfluorinated arenes under photocatalytic conditions. The fluoroaryl fragment serves as enabling motif for the reaction design and efficient generation of reactive intermediates.
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Recent advances in super-resolution optical imaging based on aggregation-induced emission

Chem. Soc. Rev., 2024, 53,3350-3383
DOI: 10.1039/D3CS00698K, Review Article
Feng-Yu Zhu, Li-Jun Mei, Rui Tian, Chong Li, Ya-Long Wang, Shi-Li Xiang, Ming-Qiang Zhu, Ben Zhong Tang
From aggregation-induced emission to super-resolution imaging: the significance of reversible dynamic interaction.
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Sixty years of electrochemical optical spectroscopy: a retrospective

Chem. Soc. Rev., 2024, 53,3579-3605
DOI: 10.1039/D3CS00734K, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Chao-Yu Li, Zhong-Qun Tian
After sixty years of development, electrochemical optical spectroscopy has evolved from the early phase of proof-of-concept to an advanced phase with various spectroscopic modes and has contributed significantly to the field of electrochemistry.
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Theoretical and computational methods for tip- and surface-enhanced Raman scattering

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01070H, Review Article
Sai Duan, Guangjun Tian, Yi Luo
The effective field Hamiltonian can rigorously treat the quantum interactions between all components of localized optical fields and molecules, which predicts the breakdown of diverse selection rules and extends the application of optical techniques.
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Engineered two-dimensional nanomaterials based diagnostics integrated with internet of medical things (IoMT) for COVID-19

Chem. Soc. Rev., 2024, 53,3774-3828
DOI: 10.1039/D3CS00719G, Review Article
Mohd. Abubakar Sadique, Shalu Yadav, Raju Khan, Avanish K. Srivastava
Engineered 2D nanomaterials-based smartphone-assisted detection approaches integrated with IoMT, focusing on reliable, sensitive, and rapid diagnostics for COVID-19.
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Electrochemical coupling in subnanometer pores/channels for rechargeable batteries

Chem. Soc. Rev., 2024, 53,3829-3895
DOI: 10.1039/D3CS01043K, Review Article
Yao-Jie Lei, Lingfei Zhao, Wei-Hong Lai, Zefu Huang, Bing Sun, Pauline Jaumaux, Kening Sun, Yun-Xiao Wang, Guoxiu Wang
This review categorizes subnanometer pores/channels (SNPCs) from structural perspective and demonstrates electrochemical couplings in SNPCs for batteries while proposing corresponding challenges and future research directions.
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Degradable biomedical elastomers: paving the future of tissue repair and regenerative medicine

Chem. Soc. Rev., 2024, 53,4086-4153
DOI: 10.1039/D3CS00923H, Review Article
Ben Jia, Heyuan Huang, Zhicheng Dong, Xiaoyang Ren, Yanyan Lu, Wenzhi Wang, Shaowen Zhou, Xin Zhao, Baolin Guo
This review critically analyzes degradable biomedical elastomers, focusing on their degradation, synthesis, microstructure, and role in tissue repair. It guides experts in balancing degradation with tissue repair for improved applications.
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Progress and perspectives on iron-based electrode materials for alkali metal-ion batteries: a critical review

Chem. Soc. Rev., 2024, 53,4154-4229
DOI: 10.1039/D3CS00819C, Review Article
Junzhe Li, Chao Wang, Rui Wang, Chaofeng Zhang, Guanjie Li, Kenneth Davey, Shilin Zhang, Zaiping Guo
This review critically evaluates recent advances in iron-based electrode materials and applications in alkali metal ion batteries, covering chemical synthesis, structural design, and modification strategies, with insights into future directions.
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ical

High Court tells CBSE to re-evaluate Political Science answer sheet

Board against revaluation despite verification revealing that student had been marked wrongly




ical

Mythical monsters of Greenland : a survival guide / by Maria Bach Kreutzmann ; illustrated by Maria Bach Kreutzmann and Coco Apunnguaq Lynge

Kreutzmann, Maria Bach, author




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Funding ventures with vertical takeoffs

Cornerstone Venture Partners on how specialisation can deepen a start-up’s value proposition




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The synthesis of specifically isotope labelled fluorotryptophan and its use in mammalian cell-based protein expression for 19F-NMR applications

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC04789C, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Giorgia Toscano, Martina Rosati, Letizia Barbieri, Katharina Maier, Lucia Banci, Enrico Luchinat, Robert Konrat, Roman J. Lichtenecker
Combining multistep organic synthesis with mammalian cell based protein overexpression leads to isolated 13C–19F spin systems in tryptophan side chains, which represent ideal sensors to probe protein interaction and dynamics using NMR spectroscopy.
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Synthesis of environmentally friendly energetic cocrystal derived from commodity chemicals

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC04037F, Communication
Open Access
Kazuki Inoue, Yosuke Nishiwaki, Mieko Kumasaki, Shinya Matsumoto, Ken Okada
Ammonium nitrate/glycine (2 : 1) energetic cocrystal was synthesized to address two drawbacks of ammonium nitrate: phase transitions and hygroscopicity. The cocrystal did not show phase transitions and exhibited decreased hygroscopicity.
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Direct alkene functionalization via photocatalytic hydrogen atom transfer from C(sp3)–H compounds: a route to pharmaceutically important molecules

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05026F, Highlight
Hangqian Fan, Yuxin Fang, Jingbo Yu
Direct functionalization of alkenes with C(sp3)–H substrates offers unique opportunities for the rapid construction of pharmaceuticals and natural products.
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Helical aromatic foldamers with tubular cavities capable of accommodating multiple halide ions

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05474A, Communication
Seungwon Lee, Byeung Ju Lee, Geunmoo Song, Kyu-Sung Jeong
A series of pyridinium–indolocarbazole oligomers has been synthesized, which fold into helical structures with tubular cavities capable of accommodating up to four iodide ions in a linear arrangement.
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Radical anions of 1,1-azoliumdithiocarboxylates

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC05486E, Communication
Martin Simon Luff, Kai Oppel, Ivo Krummenacher, Holger Braunschweig, Udo Radius
The 1,1-azoliumdithiocarboxylate cAACMe-CS2 (1a) was prepared and its redox chemistry was evaluated and compared to NHC-based dithiocarboxylates IDipp CS2 (1b) and IMes-CS2 (1c). Radical anions [carbene CS2]·– were prepared by...
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Boosting the electrochemical performance of Ni-rich LiNi0.96Co0.02Mn0.02O2 cathode by high-valence Zr/Mo dual-doping

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04275A, Communication
Hongmei Cao, Yudong Zhang, Xunzhu Zhou, Jie Yu, Xiang Chen, Lin Li
Ni-rich oxides are attractive high-energy cathodes for lithium-ion batteries but suffer from inherent instability. Herein, we employed an ectopic Zr4+/Mo6+ dual-doping strategy to reinforce the layered structure through robust M-O...
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Recent Advances in Photochemical Strain-Release Reactions of Bicyclo[1.1.0]butanes

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC05108D, Highlight
Xiang Zhou, Ye Hu, Yao Huang, Yang Xiong
Bicyclo[1.1.0]butanes (BCBs) are attractive compounds for their beautiful “butterfly” conformations, distinctive properties, and novel reactivities. As soon as the first example had been synthesized, a wide range of strain-release reactions...
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Lipidic biomass as a renewable chemical building block for polymeric materials

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04993D, Feature Article
Rafael Turra Alarcon, Gabriel Iago Iago, Caroline Gaglieri, Aniele De Moura, Éder Tadeu Gomes Cavalheiro, Gilbert Bannach
Polymers are intrinsically connected to our modern society and are found and used in different technologies. Although polymers are worthwhile, concerns about synthetic polymers from non-renewable sources have arisen. Therefore,...
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Sulfonated hierarchical ZSM-5 zeolite monoliths as solid acid catalyst for esterification of oleic acid

Chem. Commun., 2024, 60,13356-13359
DOI: 10.1039/D4CC05044D, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Binhang Zhao, Pan Yang, Nan Zhang, Donald R. Inns, Elena F. Kozhevnikova, Alexandros P. Katsoulidis, Ivan V. Kozhevnikov, Alexander Steiner, Haifei Zhang
Sulfonated hierarchical H-ZSM-5 monoliths were synthesized via ice-templating as solid acid catalysts for biodiesel production.
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