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Morphology-dependent Li+ ion dynamics in X-ray amorphous and crystalline Li3PS4 prepared by solvent-assisted synthesis

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02636E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Jonas Spychala, Christoph Mandl, Katharina Hogrefe, H. Martin R. Wilkening, Bernhard Gadermaier
Ionic conductivity of Li3PS4 if synthesized by a solvent-assisted method strongly depends on overall and surface morphology. Amorphous Li3PS4 shows a rather high conductivity which is only slightly enhanced when going to the (nano-)crystalline form.
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Electrostatic vs. electronic interactions within oxidized multinuclear Pt(bipyridine)(dithiolene) complexes

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02514H, Paper
Khalil Youssef, Antoine Vacher, Thanaphon Khrueawatthanawet, Thierry Roisnel, Frédéric Barrière, Dominique Lorcy
Multinuclear complexes involving two or three redox active Pt(dithiolene) moieties were synthesized and electronic interactions were analysed through a combination of experimental and theoretical investigations.
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Multifunctional chiral metal hydrogen-bonded organic frameworks constructed from lanthanide ions with a trigonal prismatic coordination environment

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02131B, Paper
Guo Peng, Guo-Xing Zhou, Xiang-Tao Dong, Yong-Bo Peng, Rong-Yan Zhang, Ying-Zhao Ma, Xiao-Ming Ren
Four multifunctional chiral lanthanide hydrogen-bonded organic frameworks with second harmonic generation, single molecule magnet behavior and proton conductive ability are reported herein.
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One-pot facile synthesis of rod-like Bi2S3 particles in deep eutectic solvent and their ppb-level selective H2S gas detection

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT03006K, Communication
Reiko Furukawa, Takuya Hasegawa, Ayahisa Okawa, Shu Yin
Rod-like Bi2S3 particles were synthesized by one-pot reactions with choline chloride-based DESs, and showed sub-ppm level selective H2S gas detection. Acetamide-based DES yielded uniform particles with excellent gas sensitivity.
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Influence of weakly coordinating anions binding to the hexa-tert-butyl dysprosocenium cation

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02713B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Sophie C. Corner, Gemma K. Gransbury, David P. Mills
We present the synthesis and characterisation of two dysprosium metallocene complexes with bound weakly coordinating anions. Despite their similarity these complexes exhibit vastly different effective energy barriers to magnetic reversal.
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Two amino-functionalized metal–organic frameworks with different topologies for C2H2/C2H4 separation

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02592J, Communication
Yue Li, Mingming Xu, Hongyan Liu, Xiaokang Wang, Yutong Wang, Meng Sun, Weidong Fan, Daofeng Sun
Two amino-functionalized metal–organic frameworks (UPC-121 and UPC-122) with different topologies were obtained by regulating metal ions. Among them, UPC-122 exhibit the potential to separate C2H2/C2H4 at room temperature.
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Switchable, chiral aluminium catalysts for ring opening polymerisations

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02831G, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
David T. Jenkins, Elizabeth C. Trodden, John M. Andresen, Stephen M. Mansell, Ruaraidh D. McIntosh
A switchable, solvent-free catalytic system was developed in which Al catalysts selectively initiate either the formation of polyether or polycarbonate through the application of a PPNCl (bis(triphenylphosphine)iminium chloride) cocatalyst.
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Indium-Catalyzed Hydrosilylation of Nitroarenes to Aromatic Amines

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Dalton Trans., 2024, Accepted Manuscript
DOI: 10.1039/D4DT02861A, Paper
Sai Kumar Gobbilla, Kulsum Bano, Priyabrata Biswal, Soumyadip Dey, Ravi Kumar, Abhijit Sau, Vadapalli Chandrasekhar, Tarun Kanti Panda
Herein, we report the synthesis of three indium complexes (1-3) supported by different chelating ligands (L1-L3). The indium metal complexes were characterized by using multinuclear NMR, and their solid-state structures...
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The preparation of CuM/SiO2 (M=Bi, Mg, Mn) catalysts applied in ethynylation of formaldehyde for 1,4‑butynediol synthesis: the positive interface effect of CuO and Bi2O3

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Dalton Trans., 2024, Accepted Manuscript
DOI: 10.1039/D4DT02616K, Paper
Jiali Chen, Guihua Yang, Feng Gao, Rui Wang
The ethynylation of formaldehyde reaction catalyzed by Cu-based catalysts is an important synthesis method for 1,4-butynediol relating to high value-added chemicals. In this work, a series of CuM/SiO2 ( M=Bi,...
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Ionic-liquid Functionalized Metal-organic Framework and Its High Performance Solid Electrolyte for Lithium-ion Conduction

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Dalton Trans., 2024, Accepted Manuscript
DOI: 10.1039/D4DT02756F, Paper
Xiang Kun Cui, Yu Ding, Li Feng, Li Ming Chen, Yang Mei Hu, Hui Chen, Chong-Qing Wan
Herein, we report a new type solid-state electrolyte based on MOF matrix and Li+ ionic liquid. By covalent bonding the Li+ ionic liquids (MIMS·LiTFSI) on the stable UiO-67 framework, the...
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A highly sensitive ratiometric optical thermometer based on Sr2MgWO6 double perovskite doped with Dy3+ exploiting thermally coupled and uncoupled levels

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Dalton Trans., 2024, Accepted Manuscript
DOI: 10.1039/D4DT02940B, Paper
Thi Hong Quan Vu, Bartosz Bondzior, Dagmara Stefanska, Shovan Dan, Przemysław Jacek Dereń
The increasing demand for highly sensitive optical thermometers operating within a wide temperature range necessitates the development of new phosphors. In this work, the potential of temperature sensing performance of...
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Stable homogeneous silver(I) catalysts for the highly efficient cycloaddition of azides onto terminal alkynes in water

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Dalton Trans., 2024, Accepted Manuscript
DOI: 10.1039/D4DT02825B, Communication
Meysam Kakavand, Anna Kozakiewicz, Abdollah Neshat
To develop stable and efficient silver(I) catalysts and evaluate the role of sulfur and phosphorus donor ligands in the catalytic cycloaddition of selected organic azides and alkynes (AAC), a series...
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β-Cyclodextrin and cucurbit[7]uril as protective encapsulation agents of the CO-releasing molecule [CpMo(CO)3Me]

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT01863J, Paper
Rodrigo P. Monteiro, Isabel B. Calhau, Ana C. Gomes, André D. Lopes, José P. Da Silva, Isabel S. Gonçalves, Martyn Pillinger
For inclusion compounds between the complex [CpMo(CO)3Me] (1) and β-cyclodextrin or cucurbit[7]uril, the macrocyclic hosts modulate to different degrees the UV light-mediated CO release from encapsulated 1.
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Highly selective organo-gallium hydroxamate mediated inhibition of antibiotic resistant Klebsiella pneumoniae

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Dalton Trans., 2024, Accepted Manuscript
DOI: 10.1039/D4DT02440K, Paper
Rebekah N. Duffin, Jenisi Kelderman, Megan Herdman, Philip Craig Andrews
Five complexes of gallium derived from hydroxamic acids have been synthesised, characterised, and their anti-bacterial activity and mammalian cell toxicity established. These are three metal-organic complexes; [Ga(BPHA]3 1, [Ga(BHA-H]3 2,...
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Co-doping regulation on Ni-based electrocatalysts to adjust the selectivity of oxygen reduction reaction for Zn–air batteries and H2O2 production

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Dalton Trans., 2024, 53,17819-17828
DOI: 10.1039/D4DT01625D, Paper
Songhan Hu, Kai Wang, Xinxin Xu, Qiang Wang
Two Ni-based electrocatalysts with different ORR selectivity were synthesized from a NiMOF, which show promising prospects in Zn–air batteries and H2O2 production.
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Effect of mono- and dinuclear thiosemicarbazone platinacycles in the proliferation of a colorectal carcinoma cell line

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Dalton Trans., 2024, 53,17803-17818
DOI: 10.1039/D4DT01490A, Paper
Open Access
Francisco Reigosa-Chamorro, Sandra Cordeiro, M. Teresa Pereira, Beatriz Filipe, Pedro V. Baptista, Alexandra R. Fernandes, José M. Vila
The study of the antiproliferative activity of thiosemicarbazone platinacycles puts forward their high selectivity and low IC50 values.
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A grain-like cerium oxide nanostructure: synthesis and uric acid sensing application

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Dalton Trans., 2024, 53,17794-17802
DOI: 10.1039/D4DT02056A, Paper
Rafiq Ahmad, Sakeena Masrat, Md. Tabish Rehman, Mohamed F. AlAjmi, Shamshad Alam, Prabhash Mishra, Byeong-Il Lee
Hydrothermally prepared grain-like CeO2 nanostructures were useful for creating a high-performance and non-enzymatic sensor for uric acid detection.
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Molecular Fe(II)–Ln(III) dyads for luminescence reading of spin-state equilibria at the molecular level

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Dalton Trans., 2024, 53,17756-17765
DOI: 10.1039/D4DT01868K, Frontier
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Timothée Lathion, Neel Deorukhkar, Charlotte Egger, Homayoun Nozary, Claude Piguet
Efficient and easy lanthanide(III)-based luminescence reading of iron(II) spin-state equilibria presents an attractive challenge, owing to the delicate combination of the primogenic effect and the Fermi golden rule.
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Advances in metal–organic frameworks for optically selective alkaline phosphatase activity monitoring: a perspective

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Dalton Trans., 2024, 53,17742-17755
DOI: 10.1039/D4DT01727G, Perspective
Eduarda Andrade, Filipe A. Almeida Paz, Flávio Figueira
MOFs can play three essential roles in ALP monitoring: they can serve as fluorescent probes, function in oxidation or peroxidation mechanisms, or combine both processes.
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Excited-state intramolecular proton transfer (ESIPT) active interwoven polycatenated coordination polymer for selective detection of Al3+ and Ag+ ions along with water detection in less polar solvents

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Dalton Trans., 2024, 53,18003-18012
DOI: 10.1039/D4DT02285H, Paper
Anupam Maiti, Rakesh Kumar, Bidyadhar Mahato, Debajyoti Ghoshal
An ESIPT active coordination polymer is successfully synthesized, exhibiting ESIPT induced blue shift for Al3+ ions and ESIPT-off for Ag+ ions. The material can also detect polar water, dimethylformamide and methanol in less polar organic solvents.
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BODIPY dyes for optical limiting applications on the nanosecond timescale

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Dalton Trans., 2024, 53,17766-17771
DOI: 10.1039/D4DT02505A, Frontier
John Mack, Gugu Kubheka, Aviwe May, Bokolombe P. Ngoy, Tebello Nyokong
Recent research at the Institute for Nanotechnology Innovation at Rhodes University exploring the utility of BODIPY and azaBODIPY dyes for optical limiting of incident nanosecond laser pulses in the visible region is described.
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Multi-functional biotinylated platinum(IV)–SAHA conjugate for tumor-targeted chemotherapy

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Dalton Trans., 2024, 53,17829-17840
DOI: 10.1039/D4DT01571A, Paper
Ajay Gupta, Pijus K. Sasmal
Herein, we have developed a hydrolytically stable biotinylated Pt(IV) complex conjugated with a histone deacetylase inhibitor (SAHA) as a multi-functional tumour targeted chemotherapeutic agent.
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Metal–organic framework-derived Se-blended ZrO2 with a nitrogen-doped carbon heterostructure for electrocatalytic overall water splitting

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Dalton Trans., 2024, 53,17918-17933
DOI: 10.1039/D4DT02542C, Paper
Krishnendu M. Nair, Pavithra Shankar, Selvaraju Thangavelu
Electrocatalytic overall water splitting is achieved with ease at 1.58 V together with exciting stability over 48 h.
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Construction of oxygen-rich vacancies and heterojunctions coupled with different morphologies of CeO2/mesoporous TiO2 framework structures for efficient photocatalytic CO2 reduction performance

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Dalton Trans., 2024, 53,17963-17975
DOI: 10.1039/D4DT02014F, Paper
Morigejile Liu, Guangmei Jiang, Zaiwang Zhao, Ying Shi, Siqin Zhao
Construction of oxygen-rich vacancies and heterojunction-coupled CeO2/mesoporous TiO2 framework structures with different morphologies and efficient photocatalytic CO2 reduction performance.
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An insightful study on the reduction and extraction of neptunium assisted by molybdenum

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Dalton Trans., 2024, 53,17909-17917
DOI: 10.1039/D4DT02547D, Paper
Huaixin Hao, Yaoyang Liu, Hong Cao, Zhipeng Wang, Chao Xu, Jing Chen
Mo dramatically boosts the extraction of Np(V) by TRPO through the catalytic reduction effect in both the aqueous phase and organic phase.
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Fluorescent molecular systems based on carborane-perylenediimide conjugates

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Dalton Trans., 2024, 53,17841-17851
DOI: 10.1039/D4DT02477J, Paper
Open Access
Ruben Rodriguez-Madrid, Sohini Sinha, Laura Parejo, Jordi Hernando, Rosario Núñez
o-Carborane–perylenediimide conjugates exhibit exceptional fluorescence properties in solution, while red-light excimer emission is observed in their aggregated forms and in dispersible nanoparticles.
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Direct O2 mediated oxidation of a Ni(II)N3O structural model complex for the active site of nickel acireductone dioxygenase (Ni-ARD): characterization, biomimetic reactivity, and enzymatic implications

By pubs.rsc.org
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Dalton Trans., 2024, 53,17852-17863
DOI: 10.1039/D4DT02538E, Paper
Kelsey E. Kirsch, Mary E. Little, Thomas R. Cundari, Emily El-Shaer, Georgia Barone, Vincent M. Lynch, Santiago A. Toledo
A structural and functional biomimetic Ni(II)N3O complex, capable of O2 mediated dioxygenase like C–C bond cleavage, via a putative high-valent Ni intermediate.
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Asymmetric magnetic nanosnowman loaded with AgPd nanocage toward NIR-enhanced catalytic activity

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Dalton Trans., 2024, 53,17864-17879
DOI: 10.1039/D4DT02425G, Paper
Jie Jin, Haoran Li, Hongfa Wang, Qunling Fang, Yunqi Xu, Weili Kong, Xia Chen, Ken Cham-Fai Leung, Hailong Wang, Shouhu Xuan
An asymmetric Fe3O4@AgPd/PDA nanosnowman embedded with an AgPd nanocage shows significantly enhanced catalytic activity under near-infrared (NIR) light.
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Three organic–inorganic polyoxoniobate-based compounds modified with Cu(II) amine complexes: synthesis, characterization, and catalytic studies for oxidation of styrene

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Dalton Trans., 2024, 53,17880-17892
DOI: 10.1039/D4DT02544J, Paper
Zhi-Cheng Duan, Guanghua Li, Ke-Chang Li, Xiao-Bing Cui
Three novel organic–inorganic polyoxoniobate-based compounds modified with Cu(II) amine complexes were synthesized under hydrothermal conditions. Additionally, the catalytic efficacy of these compounds in the oxidation of styrene was investigated.
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Imine bond-directed assembly of polyoxometalate-based metal–organic frameworks

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Dalton Trans., 2024, 53,17902-17908
DOI: 10.1039/D4DT02609H, Paper
Xiang Yu, Xinyu Xu, Lei Gao, Rengan Luo, Yi-Fan Liu, Yu-Hao Gu, Shuai Yuan
A series of isostructural polyoxometalate-based MOFs were constructed by linking polyoxometalates and metal clusters with imine bonds under mild conditions.
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Theoretical study on the concerted catalysis of Ir/Ni for amino radical transfer for C(sp2)–C(sp3) bond formation

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Dalton Trans., 2024, 53,18047-18053
DOI: 10.1039/D4DT02567A, Paper
Hui Li, He Zheng
Insights from DFT calculations into the synergistic Ir/Ni catalysis method for the synthesis of C(sp2)–C(sp3) bonds through an amino radical transfer (ART) strategy to generate alkyl radicals.
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Ruthenium, copper and ruthenium–copper complexes of an unsymmetrical phosphino pyridyl 1,8-naphthyridine PNNN ligand

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Dalton Trans., 2024, 53,18037-18046
DOI: 10.1039/D4DT02755H, Paper
Jingyun Wu, Michael A. Stevens, Michael G. Gardiner, Annie L. Colebatch
A new unsymmetrical dinucleating PNNN ligand is reported, the versatility of which is demonstrated by formation of heterobimetallic, homobimetallic and monometallic complexes.
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Structure modification and luminescence regulation in new violet light excitable Sr(2−y)BayY4La4(SiO4)6O2:xEu2+ phosphors via cation substitution

By pubs.rsc.org
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Dalton Trans., 2024, 53,17989-18002
DOI: 10.1039/D4DT02195A, Paper
Jie Zhang, Langping Dong, Feng Wang, Jingshan Hou, Yongzheng Fang
A series of violet light excitable Sr(2−y)BayY4La4(SiO4)6O2:xEu2+ phosphors with tunable luminescence for high-quality white LEDs was developed through cation regulation.
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Optimizing synergistic effects: creating oxygen vacancies in NiCoWO4via a solid-state grinding method for improved energy storage performance

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Dalton Trans., 2024, 53,17948-17962
DOI: 10.1039/D4DT02118E, Paper
Anandhavalli Jeevarathinam, Arun Annamalai, Ramya Ravichandran, Kumaresan Annamalai, Sundaravadivel Elumalai
We disclose, for the first time we report the synthesis of an oxygen vacancy-enriched NiCoWO4 electrode by a simple solid state grinding method using NaBH4 as a mild reducing agent without any solvents.
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Coinage metal(I) clusters supported by a 1,10-phenanthroline-phosphine: orange-to-NIR phosphorescence, metallophilic interactions and enhanced cytotoxicity

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Dalton Trans., 2024, 53,18027-18036
DOI: 10.1039/D4DT02642J, Paper
Alexander V. Artem'ev, Maria P. Davydova, Lyubov S. Klyushova, Evgeniy H. Sadykov, Mariana I. Rakhmanova, Taisiya S. Sukhikh
Based on 2-(diphenylphosphino)-1,10-phenanthroline, a series of small metal(I) clusters, exhibiting orange to NIR phosphorescence and strong dose-dependent cytotoxicity.
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Tunability of triplet excited states and photophysical behaviour of bis-cyclometalated iridium(III) complexes with imidazo[4,5-f][1,10]phenanthroline

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Dalton Trans., 2024, 53,17934-17947
DOI: 10.1039/D4DT01996B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Katarzyna Choroba, Joanna Palion-Gazda, Mateusz Penkala, Patrycja Rawicka, Barbara Machura
The impact of cyclometalating ligands on the photophysical behaviour of heteroleptic Ir(III) complexes with imidazo[4,5-f][1,10]phenanthroline. [Ir(ppy)2(imphen)]+ is a 3MLLCT emitter, while [Ir(pybzth)2(imphen)]+ has a predominant 3LCN∩C character.
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Neutral mononuclear indium(III) photosensitizers for CO2 photoreduction

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Dalton Trans., 2024, 53,17772-17776
DOI: 10.1039/D4DT02595D, Communication
Zaichao Zhang, Li-Zhi Fu, Piao He, Xiao-Yi Yi
Neutral mononuclear indium(III) complexes (In-1–In-3) containing 2,6-di(1H-pyrrol-2-yl)pyridine and substituted dipyridylpyrrole pincer ligands are employed as photosensitizers in photocatalytic CO2 reduction.
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The role of the stabilizing/leaving group in palladium catalysed cross-coupling reactions

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Dalton Trans., 2024, 53,18013-18020
DOI: 10.1039/D4DT02533D, Paper
Open Access
Lorenzo Palio, Francis Bru, Tommaso Ruggiero, Laurens Bourda, Kristof Van Hecke, Catherine Cazin, Steven P. Nolan
Despite the widespread use of well-defined PdII complexes as pre-catalysts for cross-coupling processes, the role of the throw-away ligand is still underexplored.
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Catalytic partial oxidation of methane over oxide-ion-conductive lanthanum silicate apatites

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Dalton Trans., 2024, 53,18021-18026
DOI: 10.1039/D4DT02421D, Paper
Afif Pamungkas, Yuta Goto, Kazumasa Murata, Saburo Hosokawa, Satoshi Ogawa, Kosaku Ohishi, Tomohiro Matsumoto, Miwa Saito, Teruki Motohashi
The oxide-ion-conductive lanthanum silicate La9.33Si6O26 with an apatite-type structure exhibits high activity for the catalytic partial oxidation of methane (CPOX).
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An acidity-triggered aggregation nanoplatform based on degradable mesoporous organosilica nanoparticles for precise drug delivery and phototherapy of focal bacterial infection

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Dalton Trans., 2024, 53,17893-17901
DOI: 10.1039/D4DT02111H, Paper
Yunhan Huang, Wei Guo, Xinyu Wang, Jingrui Chang, Bo Lu
An acidity-triggered aggregation antibacterial nanoplatform based on biodegradable mesoporous organic silica nanoparticles, is reported. It enables precise drug release and spatial accuracy for photodynamic therapy and photothermal therapy.
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Gold nanoparticle-decorated amorphous carbon for oxidative cyclization of anthranilamide and aryl alcohols

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Dalton Trans., 2024, 53,17976-17988
DOI: 10.1039/D4DT02355B, Paper
The Thai Nguyen, Huyen-Tran Thi Nguyen, Thu Anh Nguyen, Khuong Quoc Vo, Phuong Hoang Tran
Various 2-phenylquinazolin-4(3H)-ones were produced in moderate-to-good yields (44–80%) via the oxidative cyclization of anthranilamide and benzyl alcohols using gold nanoparticle-decorated amorphous carbon as an efficient catalyst.
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Unprecedented C–F bond cleavage in perfluoronaphthalene during cobaltocene reduction

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Dalton Trans., 2024, 53,17789-17793
DOI: 10.1039/D4DT02791D, Communication
Gargi Kundu, Debjit Pramanik, Soumya Ranjan Dash, Ravi Kumar, Mayur Sangole, Srinu Tothadi, Aryya Ghosh, Kumar Vanka, Kirandeep Singh, Sakya S. Sen
The reduction of octafluoronapthalene by cobaltocene in preence of NHC led to a distinct Co(I) species with the cleavage of the C–F bond and the formation of Co–C bond.
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Synthesis and relaxivity of gadolinium-based DOTAGA conjugated 3-phosphoglycerate

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Dalton Trans., 2024, 53,17777-17782
DOI: 10.1039/D4DT02766C, Communication
Open Access
Andrew R. Brotherton, Shifa Noor Mohamed, Thomas J. Meade
A Gd-DOTAGA based MR contrast agent conjugated to 3-phosphoglycerate for enhanced relaxivity and investigation into its metabolism.
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A bioinspired water oxidation catalyst that is ∼1/10th as active as the photosystem II oxygen evolving center at pH 7: a study of activity and stability factors

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Dalton Trans., 2024, 53,17783-17788
DOI: 10.1039/D4DT02336F, Communication
Danijel Boskovic, Richard Terrett, Matthew Longhurst, Sabeel Basheer, Alireza Ariafard, Pawel Wagner, Ronald J. Pace, Rob Stranger, Gerhard F. Swiegers
Ca-doped birnessite MnOx on liquid crystalline reduced graphene oxide exhibits unprecedented performance for an abiological catalyst at pH 7, including a very low onset overpotential of 0.52 V and high activity per unit area at 0.56 V overpotential.
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The effect of second coordination sphere interactions on the magnetic anisotropy of transition metals

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02873B, Paper
Sofie S. Leiszner, Mauro Perfetti, Emil Damgaard-Møller, Yu-Sheng Chen, Bo B. Iversen
By investigating second coordination sphere effects on the magnetic anisotropy of a Co(II) single molecule magnet (SMM), we aim to clarify their role in magneto-structural correlations to enhance the performance of transition metal SMMs.
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Beyond the triple bond: unlocking dinitrogen activation with tailored superbase phosphines

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02703E, Paper
Vilakkathala U. Krishnapriya, Cherumuttathu H. Suresh
Dinitrogen activation has long been a challenging goal in chemistry. Tailored superbase phosphines offer a promising approach to overcome this challenge by going beyond the traditional triple bond.
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A mechanistic study of chiral manganese porphyrin-catalyzed enantioselective C–H hydroxylation reaction

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02452D, Paper
Jing-Kun Gao, Wandong Chen, Junjie Tai, Zhengwei Chen, Hang Liu, Yuxin Du, Yiting Jiang, Yuanbin She, Yun-Fang Yang
This study uses DFT to explain the enantioselectivity of C–H hydroxylation by a chiral manganese porphyrin. A two-point hydrogen bonding favors pro-(S) C–H bond abstraction by 1.9 kcal mol−1, leading to (S)-hydroxylated products.
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Heats of formation on the way from B2H6 to B20H16: thermochemical consequences of multicenter bonding in ab initio and DFT methods

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02589J, Paper
Open Access
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Jindřich Fanfrlík, Jan Řezáč, Drahomír Hnyk, Josef Holub
The objective of this study is to evaluate the effectiveness of various computational methods in reproducing the experimental heats of formation of boron hydrides using the atomization energy approach.
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Reactions of a geminal Sc/P Lewis pair with pyridotetrazole and beyond

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02838D, Paper
Yiwen Guan, Xian Xu, Xin Xu
An FLP pyridyl nitrene adduct was isolated from the denitrogenative reaction of the Sc/P complex with pyridotetrazole. FLP reactivity of the Sc/P complex with many small molecules were investigated with the generation of metallacyclic complexes.
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Mechanistic studies of NOx reduction reactions involving copper complexes: encouragement of DFT calculations

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Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02420F, Frontier
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Yohei Kametani, Yoshihito Shiota
Mechanistic analysis of nitrite (NO2−) and nitric oxide (NO) reduction reactions promoted by copper complexes provides a reliable view of electron transfer and atom movement.
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