Article
Chemistry, Physical
Mingguo Li, Baozeng Zhou
Summary: The CrSBr/BP van der Waals heterostructure improves the ferromagnetic coupling and increases the Curie temperature to 198K by applying tensile strain along the a-axis. The heterostructure maintains its semiconductor properties and easy magnetization direction, and exhibits high hole mobility. These findings provide new strategies for improving the ferromagnetic stability of 2D semiconductors and promote further research.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Gholamhossein Mohammadnezhad, Neda Ahfad, Soraia Meghdadi, Hossein Farrokhpour, Simon Schmitz, Alexander Haseloer, Axel Buchholz, Winfried Plass, Axel Klein
Summary: Homoleptic dinuclear complexes with Cu and Ni were synthesized and characterized in terms of crystal and molecular structures, magnetic properties, and UV-vis spectra. The results of DFT calculations showed good agreement with experimental data and indicated the singlet ground state of the complexes.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Lambert Sicard, Frederic Lafolet, Martial Boggio-Pasqua, Christophe Bucher, Guy Royal, Saioa Cobo
Summary: The optical and redox properties of a methyl pyridinium-appended 1,2-dithienylethene photochromic derivative were extensively studied. Based on spectro-electrochemical and theoretical data, a complex multi-step photo/redox mechanism was proposed for the closed isomer. The generated compounds were found to be unstable over time due to chemical reactions associated with the redox processes, leading to the isolation and characterization of a new dithienylethene derivative incorporating a seven-membered ring.
Article
Chemistry, Multidisciplinary
Haifeng Chen, Chen Zhu, Huifeng Yue, Magnus Rueping
Summary: In this study, a nickel-catalyzed, three-component reductive protocol for group 14 element hetero-difunctionalization of 1,3-enynes using electrochemistry is described. The method is mild, selective, and general, allowing for the silyl-, germanyl-, and stannyl-alkylation of enynes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
Hao Liu, Huan Zheng, Yamei Wang, Can Huang, Chunlan Ma, Yan Zhu, Hao Yang, Langsheng Ling, Lei Zhang, Jiyu Fan
Summary: In this study, a large-area CrTe film deposited on an Al2O3 substrate was analyzed. The critical exponents β=0.386(3) and γ=1.391(2) were obtained through the analysis of critical isothermal magnetization and the modified Arrott plot. Furthermore, using the renormalization group theory, it was confirmed that CrTe exhibits a quasi-2D Heisenberg-like behavior with long-range interactions. Density functional theory calculations indicated that the CrTe band structure is mainly composed of Cr atom, and the total magnetic moments are determined by the polarized spin-up t(2g) electron of Cr atom.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Jian Luo, Bo Hu, Wenda Wu, Maowei Hu, T. Leo Liu
Summary: This study reports a redox neutral electrochemical C(sp(2))-C(sp(3)) cross-coupling reaction conducted under ambient conditions using nonprecious metal catalysts. The reaction demonstrated good yields and a broad scope, with potential applications in pharmaceuticals and natural amino acid modification. The method, which proceeds through an unconventional radical transmetalation mechanism, is highly productive and expected to have widespread applications in organic synthesis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Erik Rosendahl Kjellgren, Hans Jorgen Aagaard Jensen
Summary: The multi-configurational short-range (sr) density functional theory has been extended to calculate indirect spin-spin coupling constants (SSCCs) for nuclear magnetic resonance spectroscopy. The performance of the new method is compared to other density functional theories, showing that computationally cost-effective srLDA functionals are preferable. In organic compounds, HF-srDFT is the best choice for calculating SSCCs, while CAS-srDFT is needed for fluorine-metals SSCCs.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Engineering, Electrical & Electronic
Xiao-Ping Wei, Lan-Lan Du, Jing Shen, Zi-Qi Sun, Zi-Meng Zhang, Wen-Li Chang, Xiaoma Tao
Summary: This paper investigates the stability, electronic, magnetic, and transport properties of BaGd2X4 (X=S, Se) compound and finds that p-type BaGd2S4 could be a potential thermoelectric material.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2024)
Review
Chemistry, Multidisciplinary
Chen Zhu, Huifeng Yue, Jiaqi Jia, Magnus Rueping
Summary: The formation of C-heteroatom bonds through recent advances in homo- and heterogeneous Ni-catalyzed reactions under mild conditions is attractive due to sustainability and practicability. The generation of Ni-III and excited Ni-II intermediates enables mild cross-couplings, leading to the development of various catalytic systems involving photoredox and nickel dual catalysis, photoexcited nickel catalysis, electro and nickel dual catalysis, and heterogeneous photoredox and nickel dual catalysis using different materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Chen Zhu, Shao-Chi Lee, Haifeng Chen, Huifeng Yue, Magnus Rueping
Summary: This paper presents a reductive cross-coupling reaction between alpha-oxy halides generated from aldehydes and various C(sp(2))- and C(sp)-electrophiles, achieving the formation of protected alcohols and alpha-hydroxy ketones. The interchange of different catalytic strategies indicates underlying mechanistic similarities, with the generation of Ni-I intermediate proposed as a key point for ketyl radical formation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Ningjing Luo, Zhufeng Hou, Guo-Liang Chai
Summary: This study systematically explores the catalytic activity of tungsten monocarbide (WC) by studying the methane dehydrogenation and C-C coupling processes on WC surfaces using density functional theory (DFT) calculations. The results indicate that the W-terminated WC(0001) surface is the most favorable exposed surface with a lower surface energy. Additionally, the Co(111), Ni(111), and W-terminated WC(0001) surfaces exhibit similar catalytic properties in methane dehydrogenation, and the rate-limiting step on the W-terminated WC(0001) surface is the dissociation of CH*. C-C coupling through CH* intermediates on the W-terminated WC(0001) surface favors the formation of C2H2 kinetically.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Samuel D. L. Holman, Alfie G. Wills, Neal J. Fazakerley, Darren L. Poole, Diane M. Coe, Leonard A. Berlouis, Marc Reid
Summary: An electrochemical method for the synthesis of substituted isoxazoline cores is presented, which can efficiently convert both aryl and alkyl aldoximes. In-situ reaction monitoring and theoretical calculations support the mechanism and reaction pathway.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Shuxuan Tang, Huapeng Ruan, Xue Dong, Yue Zhao, Xinping Wang
Summary: A Ni(II) coordination complex 1 with a novel boron-oxamido radical ligand was synthesized and isolated. Reactions of 1 with N,N-dimethyl-4-pyridinamine (DMAP) and 4,4'-bpy resulted in the formation of 2 and 3, respectively, and a spin state transition from S = 1/2 to S = 3/2. Both 2 and 3 were characterized to have an S = 3/2 spin state and ferromagnetic coupling between Ni(II) atoms and ligand-centered radicals through SQUID measurement and EPR spectroscopy. Complex 3 represents the first example of a one-dimensional magnetic chain constructed by S = 3/2 Ni(II)-radical units.
CHINESE JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Teresa Lee, Daniel B. Straus, Kasey P. Devlin, Xin Gui, Pria Louka, Weiwei Xie, Robert J. Cava
Summary: This study synthesizes and characterizes the magnetic and thermodynamic properties of quasi one-dimensional organic-inorganic hybrid ANiCl3 compounds and reports the crystal structure of (CH3)2NH2NiCl3. The magnetic coupling within chains can be predicted by the value of the Ni-Cl-Ni angle.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Mingyu Wan, Zhiyong Gu, Fanglin Che
Summary: By modifying Cu surface with SAM, the stability, activity, and selectivity of CO2 electroreduction to C-2 chemicals can be improved, mainly through decreasing surface energy, facilitating CO2 activation and C-C coupling, as well as inducing confinement effects and charge transfer.
Article
Chemistry, Inorganic & Nuclear
M. Carla Aragoni, Enrico Podda, Veronica Caria, Silvia A. . Carta, M. Francesca Cherchi, Vito Lippolis, Simone Murgia, Germano Orru, Gabriele Pippia, Alessandra Scano, Alexandra M. Z. Slawin, J. Derek Woollins, Anna Pintus, Massimiliano Arca
Summary: A series of new complexes were synthesized and characterized by spectroscopic, electrochemical, and diffractometric techniques. The complexes showed promising antibacterial and antibiofilm properties against both Gram-positive and Gram-negative bacterial strains.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Tao Wang, Abhishek Kumar Gupta, Sen Wu, Alexandra M. Z. Slawin, Eli Zysman-Colman
Summary: We discovered a general design principle for materials that exhibit multiple room-temperature phosphorescence (RTP) processes. By modulating the hybridization between donor and acceptor groups, we achieved multiple RTP processes in sp3 C-linked donor-acceptor compounds. However, in sp2 C-linked counterparts, only one locally excited triplet state phosphorescence was observed due to enhanced excitonic coupling. Our findings provide insights into the dynamics of higher-lying triplet excited states and offer a fundamental design principle for compounds with multiple RTP.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
R. Alan Aitken, Lee P. Cleghorn, Graham Dawson, Ian P. Gray, Anna Lashtabeg, Alexandra M. Z. Slawin
Summary: Oxo-stabilised phosphonium ylides can form crystalline hydrogen-bonded adducts with aromatic carboxylic acids, as evidenced by X-ray diffraction. C-13 NMR spectroscopy also confirms strong hydrogen bonding in solution with acetic acid, benzamide, thiobenzamide, benzyl alcohol, benzenesulfinic acid, and diphenylphosphinic acid. The X-ray structure of the benzamide adduct reveals a hydrogen-bonded dimeric structure. A bis(stabilised ylide) can also form a complex hydrogen-bonded adduct with benzoic acid, ethanol, and water.
Article
Nanoscience & Nanotechnology
Pagidi Sudhakar, Suman Kuila, Kleitos Stavrou, Andrew Danos, Alexandra M. Z. Slawin, Andrew Monkman, Eli Zysman-Colman
Summary: Extensive research has been conducted to develop thermally activated delayed fluorescence (TADF) emitters with pure-blue emission. In this study, a novel weak donor, 1,4-azaborine (AZB), was synthesized and combined with a triazine acceptor to create high-performance TADF emitters. The results showed that the AZB-Ph-TRZ emitter had a photoluminescence quantum yield (phi(PL)) of 27% and emitted at 415 nm, while the shortened analogue AZB-TRZ exhibited red-shifted emission and fast reverse intersystem crossing. These findings expand the toolkit for designing blue TADF materials in the future.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Subeesh Madayanad Suresh, Le Zhang, Tomas Matulaitis, David Hall, Changfeng Si, Gaetano Ricci, Alexandra M. Z. Slawin, Stuart Warriner, David Beljonne, Yoann Olivier, Ifor D. W. Samuel, Eli Zysman-Colman
Summary: Two multiresonant thermally activated delayed fluorescence (MR-TADF) emitters are demonstrated. The borylation of a deep-blue MR-TADF emitter, DIDOBNA-N, results in a new near-UV MR-TADF emitter, MesB-DIDOBNA-N, with a blueshifted and narrowed emission. DIDOBNA-N emits bright blue light with high efficiency, while the OLED based on MesB-DIDOBNA-N shows the highest efficiency and the bluest emission among MR-TADF OLEDs reported to date.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Lin-jie Yang, Wenye Xuan, David Webster, Lethy Krishnan Jagadamma, Teng Li, David N. Miller, David B. Cordes, Alexandra M. Z. Slawin, Graham A. Turnbull, Ifor D. W. Samuel, Hsin-Yi Tiffany Chen, Philip Lightfoot, Matthew S. Dyer, Julia L. Payne
Summary: One of the advantages of organic-inorganic metal halides is their highly tuneable structures and properties, which are important for optimizing materials for photovoltaics and optoelectronic devices. In this study, bromine was included in a layered perovskite to induce a decrease in band gap and a structural transition. The inclusion of bromine also resulted in the formation of a new band in the electronic structure and a significant increase in mobility and/or carrier concentration. This work highlights the potential of molecular inclusion as a tool to tune the electronic properties of layered organic-inorganic perovskites.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
John M. Halford-McGuff, Alexandra M. Z. Slawin, Allan J. B. Watson
Summary: This article presents a predictive model for the reactivity and turnover of the Rh-catalyzed [2 + 2 + 2] cycloaddition of diynes and alkynes. Contrary to the proposed electronic model, this model suggests that the reaction is predominantly driven by steric effects, and turnover is proportional to alkyne steric parameters. The model allows for the prediction of catalyst loading, turnover, and reaction yield based on the assessment of the alkyne's steric parameter.
Article
Materials Science, Multidisciplinary
Tao Wang, Abhishek Kumar Gupta, David B. Cordes, Alexandra M. Z. Slawin, Eli Zysman-Colman
Summary: This study reports the observation of emission directly from the T-2 state in multi-resonant thermally activated delayed fluorescence (MR-TADF) emitters for the first time by modulating the conjugation between the emissive center and donor substituent. Theoretical and photophysical investigations reveal that the Delta E-S1T2 difference influences the reverse intersystem crossing rate. Therefore, designing MR-TADF emitters with degenerate S-1 and T-2 states provides a possible solution to mitigate device efficiency roll-off.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Yaxuan Hu, Reza Abazari, Soheila Sanati, Marzieh Nadafan, Cameron L. L. Carpenter-Warren, Alexandra M. Z. Slawin, Yingtang Zhou, Alexander M. M. Kirillov
Summary: This study focuses on the synthesis and properties of a novel multifunctional cerium(III) MOF, NH2-Ce-MUM-2. Its crystal structure reveals a complex 3D framework. This MOF has unique properties such as open metal sites, free amino groups, and high stability. It can be used as a catalyst for CO2 fixation and as a material with third-order nonlinear optical activity. Rating: 8/10.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Changfeng Si, Tao Wang, Abhishek Kumar Gupta, David B. Cordes, Alexandra M. Z. Slawin, Jay S. Siegel, Eli Zysman-Colman
Summary: Corannulene-derived materials have been extensively studied in energy storage and solar cells. However, their potential as emitters in light-emitting sensors and OLEDs has been largely unexplored. In this study, a family of multi-D-A motifs, TCzPhCor, TDMACPhCor, and TPXZPhCor, were developed by using corannulene as the acceptor and different donors. These materials exhibit multiple phosphorescence and show promise in temperature sensing and OLED applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Matthew J. Andrews, Ambre Carpentier, Alexandra M. Z. Slawin, David B. Cordes, Stuart A. Macgregor, Allan J. B. Watson
Summary: We present a comprehensive study on the mechanism of Cu-catalyzed arylboronic acid iododeboronation reaction, combining experimental and computational analysis. Through structural and DFT analysis, we have identified the reaction precatalyst and gained insight into each step of the catalytic cycle. Important findings include the role of the ligand stoichiometry in turnover events, H-bonding facilitated transmetalation, and the integral involvement of the ligand in oxidative events. These results provide a framework for understanding the impact of ligands on Cu-mediated oxidative coupling reactions.
Article
Crystallography
Saied M. Soliman, Ayman El-Faham, Assem Barakat, Alexandra M. Z. Slawin, John Derek Woollins, Morsy A. M. Abu-Youssef
Summary: Through X-ray crystallography, we synthesized and elucidated the structures of two IIB group complexes [Cd(DMPT)Cl-2] (6) and [Zn(DMPT)Cl-2] (7). Both complexes crystallized in the monoclinic crystal system, with different lattice parameters. Complex 6 exhibited a square pyramidal coordination environment, while complex 7 showed an intermediate between trigonal bipyramidal and square pyramidal coordination. Hirshfeld calculations revealed that hydrogen bonding interactions played a significant role in the supramolecular structure of both complexes.
Article
Chemistry, Inorganic & Nuclear
Hessa H. Al-Rasheed, Sarah A. AL-khamis, Ayman El-Faham, Assem Barakat, Alexandra M. Z. Slawin, John Derek Woollins, Saied M. Soliman
Summary: The unexpected tetranuclear [Cu-4(DPPT)(2)Cl-6] complex was obtained through self-assembly, and it showed good antifungal and antibacterial activity against Gram-positive bacteria.
Article
Chemistry, Inorganic & Nuclear
Saied M. Soliman, Eman M. Fathalla, Mona M. Sharaf, Ayman El-Faham, Assem Barakat, Matti Haukka, Alexandra M. Z. Slawin, John Derek Woollins, Morsy A. M. Abu-Youssef
Summary: This article introduces a new Co(II) perchlorate complex with the ligand 4,4'-(6-(1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine (BMBIT). The structure of the complex is confirmed using single-crystal X-ray diffraction. The complex has distorted octahedral coordination geometry with two BMBIT ligand units and four water molecules as monodentate ligands. The complex exhibits good antifungal activity and broad spectrum antimicrobial action.
