Published Papers - YOSHIDA Takefumi

Visualization of Hidden Interactions Undetectable from Crystal Structures

Takefumi YOSHIDA （Part： Lead author,　Last author,　Corresponding author )

日本結晶学会誌   67 ( 2 )   2025.05  [Refereed]  [Invited]

Unsupervised Machine Learning-Based Image Recognition of Raw Infrared Spectra: Toward Chemist-like Chemical Structural Classification and Beyond Numerical Data

Kentarou Fuku, Takefumi Yoshida （Part： Last author,　Corresponding author )

Journal of Chemical Information and Modeling ( American Chemical Society (ACS) )    2025.03  [Refereed]

DOI

First Encapsulation of Organometallic Single‐Molecule Magnet into Single‐Walled Carbon Nanotubes

Haitao Zhang, Ryo Nakanishi, Takefumi Yoshida, Masahiko Nishijima, Koji Harano, Yoji Horii, Masahiro Yamashita

Angewandte Chemie International Edition ( Wiley )    2025.03  [Refereed]

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An air‐sensitive DyCp3 (Cp− = cyclopentadienyl) single‐molecule magnet (SMM) complex (1) was encapsulated into single‐walled carbon nanotubes (SWCNTs) to construct hybrid materials that are resistant to moisture and oxygen. The hybrid materials with independent slow‐magnetic‐relaxing centers are expected to become a key component of the next generation of information process devices based on spintronics. The resilience to moisture and oxygen further broadens its manufacturing methods and application scenarios. Furthermore, upon encapsulation into SWCNTs, DyCp3 exhibited clear ac frequency dependence in the ac magnetic susceptibility at a zero‐dc field. This indicates that the guest molecule's slow magnetic relaxation properties are preserved, which is crucial and necessary to realize SMMs‐based quantum information processing, by allowing a sufficient time window for quantum gate operations. Our result exemplifies that encapsulation of air‐sensitive organometallic SMMs into SWCNTs enhances their chemical stability and their magnetic relaxation time at a zero‐dc magnetic field, which provides a novel method for their further applications.

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Double Core–Shell Semiconducting Molecular Chain Halogen-Bridged Metal Complexes with Ohmic Contact Heterojunctions

Masanori Wakizaka, Keisuke Ishiguro, Takefumi Yoshida, Hiroaki Iguchi, Takao Tsumuraya, Hiroshi Ito, Masahiro Yamashita, Shinya Takaishi

ACS Applied Materials & Interfaces ( American Chemical Society (ACS) )  17 ( 9 ) 14322 - 14328   2025.02  [Refereed]

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Exploration of the synthesis, crystal structure, Hirshfeld surface analysis, binding properties, antibacterial activities, and molecular docking of a Schiff base nickel (II) Complex

A.B.M. Nazmul Isalm, Md. Ahsan Habib, Md. Mahadi Hasan, Md. Rafid Hasan, Kaykobad Md. Rezaul Karim, Md. Mahiuddin, Takefumi Yoshida, Md. Rabiul Karim, Shofiur Rahman, Hamad Albrithen, Abdullah N. Alodhayb, Paris E. Georghiou

Journal of Molecular Structure ( Elsevier BV )  1322   140294 - 140294   2025.02  [Refereed]

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Transient Kinetic QXAFS Approach for Understanding the RDE–MEA Gap in Fuel Cell (Oxygen Reduction Reaction) Performances of Pt-Based Electrocatalysts

Takefumi Yoshida, Shinobu Takao, Hiroko Ariga-Miwa, Xiao Zhao, Gabor Samjeské, Takuma Kaneko, Tomoya Uruga, Yasuhiro Iwasawa （Part： Lead author )

ACS Omega ( American Chemical Society (ACS) )    2025.01  [Refereed]

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Hydrogen isotope separation at exceptionally high temperature using an unsaturated organometallic complex

Taku Kitayama, Tamon Yamauchi, Kaiji Uchida, Shunya Tanaka, Ryojun Toyoda, Hiroaki Iguchi, Ryota Sakamoto, Hao Xue, Naoki Kishimoto, Takefumi Yoshida, Tomoya Uruga, Shin-ichiro Noro, Shinya Takaishi

Dalton Transactions ( Royal Society of Chemistry (RSC) )    2025  [Refereed]

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A new approach for hydrogen isotope separation that allows H₂/D₂ separation above room temperature is proposed.

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Tailoring Co site reactivity via Sr and Ni doping in LaCoO3 for enhanced water splitting performance

Saraswati Roy, Takefumi Yoshida, Amit Kumar, Seikh Mohammad Yusuf, Chanchal Chakraborty, Sounak Roy

Catalysis Today ( Elsevier BV )  441   114885 - 114885   2024.11  [Refereed]

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Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks

Jerry Zhi Xiong Heng, Tristan Tsai Yuan Tan, Xin Li, Wei Wei Loh, Yuting Chen, Zhenxiang Xing, Zhiyan Lim, Jennet Li Ying Ong, Katherine Shiyun Lin, Yusuke Nishiyama, Takefumi Yoshida, Lili Zhang, Ken‐ichi Otake, Susumu Kitagawa, Xian Jun Loh, Enyi Ye, Jason Y. C. Lim

Angewandte Chemie International Edition ( Wiley )    2024.09  [Refereed]

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Abstract

Polyolefins such as polyethylenes and polypropylenes are the most‐produced plastic waste globally, yet are difficult to convert into useful products due to their unreactivity. Pyrolysis is a practical method for large‐scale treatment of mixed, contaminated plastic, allowing for their conversion into industrially‐relevant petrochemicals. Metal–organic frameworks (MOFs), despite their tremendous utility in heterogeneous catalysis, have been overlooked for polyolefin depolymerization due to their perceived thermal instabilities and inability of polyethylenes and polypropylenes to penetrate their pores. Herein, we demonstrate the viability of UiO‐66 MOFs containing coordinatively‐unsaturated zirconium nodes, as effective catalysts for pyrolysis that significantly enhances the yields of valuable liquid and gas hydrocarbons, whilst halving the amounts of residual solids produced. Reactions occur on the Lewis‐acidic UiO‐66 nodes, without the need for noble metals, and yield aliphatic product distributions distinctly different from the aromatic‐rich hydrocarbons that can be obtained from zeolite catalysis. We also demonstrate the first unambiguous characterization of polyolefin penetration into UiO‐66 pores at pyrolytic temperatures, allowing access to the abundant Zr‐oxo nodes within the MOF interior for efficient C−C cleavage. Our work highlights the potential of MOFs as highly‐designable heterogeneous catalysts for depolymerisation of plastics, which can complement conventional catalysts in reactivity.

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Unraveling High Chemoselectivity in Oxidative Dehydration of Glycerol into Acrylic Acid over a Bifunctional Metal–Organic Framework–Polyoxometalate Composite Catalyst

Paramita Koley, Subhash Chandra Shit, Takefumi Yoshida, Hiroko Ariga-Miwa, Tomoya Uruga, Tayebeh Hosseinnejad, Selvakannan Periasamy, Wooyul Kim, Dharmendra D. Mandaliya, Ravindra D. Gudi, Yasuhiro Iwasawa, Suresh K. Bhargava

ACS Catalysis ( American Chemical Society (ACS) )  14 ( 16 ) 12110 - 12127   2024.07  [Refereed]

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Unsupervised Raw IR Spectra Images Recognition: Toward Chemist-Like Chemical Structure Classification

Kentarou Fuku, Takefumi Yoshida

ChemRxiv ( American Chemical Society (ACS) )    2024.05

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The recent advancements in artificial intelligence have greatly improved spectral data analysis. Here, we explored using unsupervised machine learning to classify chemical compounds based on IR spectrum images without relying on prior chemical knowledge. The research demonstrated the potential of machine learning in chemical classification by extracting IR spectral images from the SDBS database and converting them into 218196-dimensional vector data. The hierarchical clustering of 227 compounds revealed distinct main clusters (A-G), each with specific subclusters showing higher intra-cluster similarity. Despite some challenges, such as sensitivity to spectral deviations and difficulty distinguishing delicate chemical structures in spectra with low transparency in the fingerprint area, the approach showed promise. The Tanimoto coefficient was used as a metric for molecular similarity, providing valuable insights, though sometimes diverging from chemist intuition. The study also highlighted that scaling composition formulas and molecular weights did not affect the classification results, as the high-dimensional features dominated the process. Overall, the research demonstrated the feasibility of using IR spectral image data in machine learning for chemical classification, offering a novel perspective that complements traditional methods, even though some classifications may not always align with chemist intuition.

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Subnanometric Osmium Clusters Confined on Palladium Metallenes for Enhanced Hydrogen Evolution and Oxygen Reduction Catalysis

P Prabhu, Viet-Hung Do, Takefumi Yoshida, Yingtang Zhou, Hiroko Ariga-Miwa, Takuma Kaneko, Tomoya Uruga, Yasuhiro Iwasawa, Jong-Min Lee

ACS Nano ( American Chemical Society (ACS) )    2024.03  [Refereed]

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Spin Dynamics Phenomena of a Cerium(III) Double-Decker Complex Induced by Intramolecular Electron Transfer

Keiichi Katoh, Kana Kobayashi, Michiyuki Suzuki, Tetsu Sato, Yoji Horii, Takefumi Yoshida, Brian. K. Breedlove, Masahiro Yamashita

Dalton Transactions ( Royal Society of Chemistry (RSC) )    2024  [Refereed]

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Switchable spin dynamic properties in single-molecule magnets (SMMs) via an applied stimulus have applications in single-molecule devices. Many SMMs containing heavy lanthanoid ions with strong uniaxial magnetic anisotropy have been...

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Pd Nanoparticles on the Outer Surface of Microporous Aluminosilicates for the Direct Alkylation of Benzenes using Alkanes

Satoshi Misaki, Hiroko Ariga-Miwa, Takashi U. Ito, Takefumi Yoshida, Shingo Hasegawa, Yukina Nakamura, Shunta Tokutake, Moe Takabatake, Koichiro Shimomura, Wang-Jae Chun, Yuichi Manaka, Ken Motokura

ACS Catalysis ( American Chemical Society (ACS) )    12281 - 12287   2023.09  [Refereed]

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Reversible Electrochromic/Electrofluorochromic Dual Switching in Zn(II)-Based Metallo-Supramolecular Polymer Films

Sanjoy Mondal, Dines Chandra Santra, Susmita Roy, Yemineni S. L. V. Narayana, Takefumi Yoshida, Yoshikazu Ninomiya, Masayoshi Higuchi

ACS Applied Materials & Interfaces ( American Chemical Society (ACS) )  15 ( 36 ) 42912 - 42919   2023.08  [Refereed]

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Elucidation of Active Sites and Mechanistic Pathways of a Heteropolyacid/Cu-Metal–Organic Framework Catalyst for Selective Oxidation of 5-Hydroxymethylfurfural via Ex Situ X-ray Absorption Spectroscopy and In Situ Attenuated Total Reflection-Infrared Studies

Paramita Koley, Subhash Chandra Shit, Takefumi Yoshida, Hiroko Ariga-Miwa, Tomoya Uruga, Tayebeh Hosseinnejad, Selvakannan Periasamy, Su-Il In, Dharmendra D. Mandaliya, Ravindra D. Gudi, Yasuhiro Iwasawa, Suresh K. Bhargava

ACS Catalysis ( American Chemical Society (ACS) )  13 ( 9 ) 6076 - 6092   2023.04  [Refereed]

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Data Mining from XANES Spectra of Nickel Complexes for Structure Estimation

Kentaro Fuku, Takefumi Yoshida, Tetsu Sato, Hiroaki Iguchi, Shinya Takaishi, Ryota Sakamoto, Hitoshi Abe

Chemistry Letters ( The Chemical Society of Japan )    2023.03  [Refereed]

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Recent progress on unusual halogen-bridged Pd(III) chain compounds realized by weak ligand field and triple hydrogen bond approaches

Mohammad Rasel Mian, Masanori Wakizaka, Takefumi Yoshida, Hiroaki Iguchi, Shinya Takaishi, Masahiro Yamashita （Part： Corresponding author )

Coordination Chemistry Reviews   475 ( 15 ) 214878   2023.01  [Refereed]

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The development of new halogen-bridged Pd chain complexes with molecular precision offers a promising strategy to stabilize Pd(III) ions, which are being considered as future optical, magnetic, dielectric, and conducting materials. More recently, uncommon and rare electronic states of Pd(III) ions in halogen-bridged chain complexes have been reported. In these systems, four different designed strategies have been adopted to stabilize Pd(III) oxidation states to date. This review focuses on the new strategies for the realization of Pd(III) halogen-bridged metal complexes (MX-Chains) using (1) weak ligand field and (2) triple hydrogen bond approaches. The resulting MX-Chains show clear evidence of the Pd(III) averaged-valence (AV) state rather than the conventional Pd(II)/Pd(IV) mixed-valence (MV) state. The relationships between the molecular structures, electronic states, and properties of these MX-Chains strongly depend on the in-plane ligands, counteranions and their surrounding environments. Furthermore, Pd(III) states have been found in the MX-Chains even above room temperature. Understanding and controlling the Pd(III) states in halogen-bridged chain complexes is a critical issue for development of next-generation devices, such as molecular electrical nano-wires. Overall, this review establishes halogen-bridged Pd(III) complexes as highly effective solid-state materials and provides detailed insight into their structure–property relationships, laying the groundwork for future developments in this new class of advanced materials.

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Pd‐PdO Nanodomains on Amorphous Ru Metallene Oxide for High‐Performance Multifunctional Electrocatalysis

Viet‐Hung Do, P Prabhu, Vishal Jose, Takefumi Yoshida, Yingtang Zhou, Hiroko Miwa, Takuma Kaneko, Tomoya Uruga, Yasuhiro Iwasawa, Jong‐Min Lee

Advanced Materials ( Wiley )    2208860 - 2208860   2023.01  [Refereed]

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Developing highly efficient multifunctional electrocatalysts is crucial for future sustainable energy pursuits, but remains a great challenge. Herein, a facile synthetic strategy is used to confine atomically thin Pd-PdO nanodomains to amorphous Ru metallene oxide (RuO2). The as-synthesized electrocatalyst (Pd(2)RuOx-0.5 h) exhibits excellent catalytic activity toward the pH-universal hydrogen evolution reaction (eta(10) = 14 mV in 1 m KOH, eta(10) = 12 mV in 0.5 m H2SO4, and eta(10) = 22 mV in 1 m PBS), alkaline oxygen evolution reaction (eta(10) = 225 mV), and overall water splitting (E-10 = 1.49 V) with high mass activity and operational stability. Further reduction endows the material (Pd(2)RuOx-2 h) with a promising alkaline oxygen reduction activity, evidenced by high halfway potential, four-electron selectivity, and excellent poison tolerance. The enhanced catalytic activity is attributed to the rational integration of favorable nanostructures, including 1) the atomically thin nanosheet morphology, 2) the coexisting amorphous and defective crystalline phases, and 3) the multi-component heterostructural features. These structural factors effectively regulate the material's electronic configuration and the adsorption of intermediates at the active sites for favorable reaction energetics.

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Chemical pressure-induced Pt^III–I Mott–Hubbard nanowire, [Pt(en)₂I](Asp-C_<i>n</i>)₂·H₂O (13 ≤ <i>n</i>), detected <i>via</i> polarized infrared spectroscopy

Shohei Kumagai, Takefumi Yoshida, Hiroaki Iguchi, Masanori Wakizaka, Nobuto Funakoshi, Masahiro Yamashita, Shinya Takaishi

Chemical Communications ( Royal Society of Chemistry (RSC) )  59 ( 95 ) 14118 - 14121   2023  [Refereed]

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Polarized FT-IR spectra of the Pt–I semiconductive nanowire, [Pt(en)2I](Asp-C_n)₂·H₂O, revealed that the first Pt^III–Pt^III AV state for n ≥ 13.

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