Yasutaka Kitagawa 研究室

主宰者：Yasutaka Kitagawa

大阪大学

AI 要約（直近 5 年の研究成果）

本研究室は、分子や材料の電子構造と物性を理論計算によって解明する研究を展開しています。特に、通常の有機分子とは異なる「開殻」と呼ばれる構造を持つ分子や、金属を含む複合材料に焦点を当てています。計算化学の手法を用いて、これらの物質がどのような電子状態を持ち、どのような性質を示すかを調べており、実験結果との比較検証も行っています。研究対象は多岐にわたります。一つは、反芳香族分子や π スタック構造を形成する分子クラスターの電子構造で、複数の分子が積み重なったときに起こる電子相互作用を詳しく調べています。もう一つは、磁性を示す単一イオン磁石や金属有機フレームワーク（MOF）といった固体材料で、結晶場やイオン間の相互作用が磁気特性にどう影響するかを探究しています。さらに、表面に吸着した分子の電子状態変化や、触媒として機能する金属錯体と支持体の相互作用についても理論的に検討しています。これらの研究を通じて、電子構造の微細な変化が材料の機能性や反応性とどう結びついているかを理解することを目指しています。その知見は、新しい機能性分子や材料の設計指針として活用されます。

※ AI（Claude）が、公開されている論文要旨から研究の問い・手法・主要な発見を事実情報として抽出・再構成して自動生成しています。誤りを含む可能性があるため、正確性は研究室公式情報でご確認ください。

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研究成果（61 件）

[2026] Structurally robust quaterphenyl-dicarbonitrile 2D MOF nanopores on Cu(111) for cobalt spin-coordination motifs
DOI: https://doi.org/10.1039/d6nr00051g
[2026] Functional Dependence of Magnetic Anisotropy Parameters in Dy(III) Metallocene Single-Ion Magnets
DOI: https://doi.org/10.1093/bulcsj/uoag091
[2026] Morphology Control in PDVT-10/DTCP Hybrid Films via Meniscus-Guided Cooperative Crystallization for High-Performance OFETs
DOI: https://doi.org/10.1021/acsami.5c23619
[2025] Theoretical Analysis of Intermolecular Interactions in Cationic π-Stacked Dimer Models of Antiaromatic Molecules
DOI: https://doi.org/10.3390/chemistry7060171
[2025] Crystal field analysis of single-ion magnets based on Tb3+, Tm3+, and Yb3+ squarates from neutron experiments and first-principles calculations
DOI: https://doi.org/10.1093/bulcsj/uoaf096
[2025] Cooperative Magnetic Phase Evolution via Oxygen Spin Coupling in a Layered Metal–Organic Framework
DOI: https://doi.org/10.1021/jacs.5c12038
[2025] Front Cover: Three Single‐Ion Magnet Candidates from Erbium(III) Squarate Complexes in Relation with a Square‐Antiprismatic Coordination Structure (Eur. J. Inorg. Chem. 23/2025)
DOI: https://doi.org/10.1002/ejic.70019
[2025] Dimer of the DPPH Stable Radical
DOI: https://doi.org/10.1021/acsomega.5c05905
[2025] Synthesis, characterization, and magnetic interactions of carbazole-9-oxyl and its derivatives
DOI: https://doi.org/10.1093/bulcsj/uoaf072
[2025] Three Single‐Ion Magnet Candidates from Erbium(III) Squarate Complexes in Relation with a Square‐Antiprismatic Coordination Structure
DOI: https://doi.org/10.1002/ejic.202500184

続きを表示（残り 51 件）

[2025] Photo-active dithienylcyclopentene-derived room temperature nematics
DOI: https://doi.org/10.1039/d5tc00261c
[2025] Theoretical Study of Local Environmental Effect on Electronic Structure of M‐Cluster
DOI: https://doi.org/10.1002/ejic.202500016
[2025] Unveiled open-shell nature of an antiaromatic molecule by surface–molecule interaction: a concept suggestion by spin-projected density functional theory
DOI: https://doi.org/10.1039/d5cc03530a
[2025] Theoretical investigation on catalytic electrooxidation of CO by RhIII complexes: insight from molecule–surface interaction
DOI: https://doi.org/10.1093/chemle/upaf223
[2024] Theoretical study on open-shell electronic structures of through-bond/through-space hybrid conjugated ladder graphs
DOI: https://doi.org/10.1016/j.cplett.2024.141196
[2024] Acceleration of hydrolytic ring opening of N7-alkylguanine by the terminal carbamoyl group of glycidamide
DOI: https://doi.org/10.1039/d3cc04997c
[2024] Stacked-ring aromaticity from the viewpoint of the effective number of π-electrons
DOI: https://doi.org/10.1039/d4sc07123a
[2024] Systematic Investigation on Surface Diradicals Using Theoretical Models: 2M/MgO and 2M/BaO (M = Cu, Ag, and Au)
DOI: https://doi.org/10.3390/chemistry6060095
[2024] Diradical character view of energy stabilization in π-stacked dimers of antiaromatic molecules
DOI: https://doi.org/10.1093/chemle/upae224
[2024] Difference in spin structure of magnetic metal-organic frameworks between cluster model and periodic system
DOI: https://doi.org/10.1093/chemle/upae230
[2024] Theoretical study on single-molecule electron conductivity of paddlewheel-type dichromium(II,II) tetracarboxylate complexes
DOI: https://doi.org/10.1093/bulcsj/uoae130
[2024] Theoretical study on aromatic characters in π-stacked multimers composed of antiaromatic molecules
DOI: https://doi.org/10.1093/bulcsj/uoae133
[2024] Theoretical study on stacking distance dependence of one- and two-photon absorption properties of phenalenyl π-dimer models
DOI: https://doi.org/10.1093/bulcsj/uoae126
[2024] Theoretical Study on Singlet Fission Dynamics and Triplet Migration Process in Symmetric Heterotrimer Models
DOI: https://doi.org/10.3390/molecules29225449
[2024] Theoretical Study on One- and Two-Photon Absorption Properties of π-Stacked Multimer Models of Phenalenyl Radicals
DOI: https://doi.org/10.3390/chemistry6060085
[2024] Theoretical study on molecular charge populations of 1D π-stacked multimers in neutral and electron oxidation states
DOI: https://doi.org/10.1093/bulcsj/uoae009
[2023] Effects of introducing nitrogen atoms into oligoacene skeleton on vibronic coupling and singlet fission dynamics
DOI: https://doi.org/10.1016/j.cplett.2023.140311
[2023] Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model
DOI: https://doi.org/10.3390/nano14010098
[2023] Reductive amination of carboxylic acids under H 2 using a heterogeneous Pt–Mo catalyst
DOI: https://doi.org/10.1039/d3gc02155f
[2023] CO2-Sensitive Porous Magnet: Antiferromagnet Creation from a Paramagnetic Charge-Transfer Layered Metal–Organic Framework
DOI: https://doi.org/10.1021/jacs.3c08583
[2023] Densely Packed CO2 Aids Charge, Spin, and Lattice Ordering Partially Fluctuated in a Porous Metal–Organic Framework Magnet
DOI: https://doi.org/10.1002/ange.202312205
[2023] Densely Packed CO2 Aids Charge, Spin, and Lattice Ordering Partially Fluctuated in a Porous Metal–Organic Framework Magnet
DOI: https://doi.org/10.1002/anie.202312205
[2023] Open-Shell Germylene Stabilized by a Phenalenyl-Based Ligand
DOI: https://doi.org/10.1021/acs.inorgchem.3c00583
[2023] Generation and Characterization of a Tetraradical Embedded in a Curved Cyclic Paraphenylene Unit
DOI: https://doi.org/10.1002/chem.202301009
[2023] Structure determination and magnetic studies of triazole chelated Co(<scp>II</scp>) coordination polymers
DOI: https://doi.org/10.1002/jccs.202300061
[2023] Theoretical Study on Thermal Structural Fluctuation Effects of Intermolecular Configurations on Singlet Fission in Pentacene Crystal Models
DOI: https://doi.org/10.1021/acs.jpca.2c08864
[2023] Issues on DFT+ U calculations of organic diradicals
DOI: https://doi.org/10.1039/d3cp04187e
[2023] Bilayered lanthanide squarate hydrates (Ln = Eu to Lu) and magnetization reversal barriers of 21 K for Ln = Tm and 57 K for Yb
DOI: https://doi.org/10.1039/d2dt03878a
[2022] A Host–Guest Electron Transfer Mechanism for Magnetic and Electronic Modifications in a Redox‐Active Metal–Organic Framework
DOI: https://doi.org/10.1002/anie.202115976
[2022] A Host–Guest Electron Transfer Mechanism for Magnetic and Electronic Modifications in a Redox‐Active Metal–Organic Framework
DOI: https://doi.org/10.1002/ange.202115976
[2022] Methodology for Analysing Surface-immobilised Diradical Character and Theoretical Investigation of Surface Effects
DOI: https://doi.org/10.1380/vss.65.394
[2022] Unraveling the reasons behind lead phthalocyanine acting as a good absorber for near-infrared sensitive devices
DOI: https://doi.org/10.1038/s41598-022-12990-z
[2022] Systematic Tuning of the Magnetic Properties in Mixed-Metal MOF-74
DOI: https://doi.org/10.1021/acs.inorgchem.2c00646
[2022] Synthesis and Strong π–π Interaction of Hexaazatriphenylene Derivatives with Alternating Electron‐Withdrawing and ‐Donating Groups
DOI: https://doi.org/10.1002/asia.202200225
[2022] Rücktitelbild: A Host–Guest Electron Transfer Mechanism for Magnetic and Electronic Modifications in a Redox‐Active Metal–Organic Framework (Angew. Chem. 18/2022)
DOI: https://doi.org/10.1002/ange.202204294
[2022] Diradical Characters of s-Indaceno[1,2,3-cd;5,6,7-c’d’]Diphenalene with and without Interaction with MgO(001)
DOI: https://doi.org/10.1380/ejssnt.2022-011
[2021] Fine Tunable, Redox Active Octapalladium Chains Supported by Linear Tetraphosphines, Leading to Dynamically 1D Self‐Assembled Coordination Polymers
DOI: https://doi.org/10.1002/chem.202101715
[2021] A Computational Study on Reduction Mechanism of Silver Nanoparticles Synthesis
DOI: https://doi.org/10.1246/cl.200869
[2021] Ferroelectric and Spin Crossover Behavior in a Cobalt(II) Compound Induced by Polar‐Ligand‐Substituent Motion
DOI: https://doi.org/10.1002/anie.202015322
[2021] Ferroelectric and Spin Crossover Behavior in a Cobalt(II) Compound Induced by Polar‐Ligand‐Substituent Motion
DOI: https://doi.org/10.1002/ange.202015322
[2021] Chiral Octapalladium Chains Supported by Enantiopure P-Stereogenic Linear Tetraphosphines, (R,R)- and (S,S)-Ph2PCH2P(Ph)CH2P(Ph)CH2PPh2
DOI: https://doi.org/10.1021/acs.inorgchem.0c03684
[2021] Electron Density-based Estimation of Diradical Character: An Easy Scheme for DFT/Plane-wave Calculations
DOI: https://doi.org/10.1246/cl.200741
[2021] Formate-driven catalysis and mechanism of an iridium–copper complex for selective aerobic oxidation of aromatic olefins in water
DOI: https://doi.org/10.1039/d0sc06634f
[2021] Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices
DOI: https://doi.org/10.1039/d1cp03439a
[2021] Anion-exchange Experiment of Zr, Hf, and Th in HNO3 and Quantum Chemical Study on the Nitrate Complexes toward Chemical Research on Element 104, Rf
DOI: https://doi.org/10.1080/07366299.2021.2020956
[2021] Synthesis of Hexaazatriphenylene Charge-Transfer Complexes and Their Application in Cathode Active Materials for Lithium-Ion Batteries
DOI: https://doi.org/10.1021/acs.cgd.1c00793
[2021] Theoretical Study on Redox Potential Control of Iron-Sulfur Cluster by Hydrogen Bonds: A Possibility of Redox Potential Programming
DOI: https://doi.org/10.3390/molecules26206129
[2021] Cover Feature: Octapalladium Strings Trap C60 and C70 Fullerenes Affording Metal‐Chain‐Wired Bucky Balls (Chem. Eur. J. 51/2021)
DOI: https://doi.org/10.1002/chem.202102907
[2021] Structural and Magnetic Studies on Nickel(II) and Cobalt(II) Complexes with Polychlorinated Diphenyl(4-pyridyl)methyl Radical Ligands
DOI: https://doi.org/10.3390/molecules26185596
[2021] Octapalladium Strings Trap C60 and C70 Fullerenes Affording Metal‐Chain‐Wired Bucky Balls
DOI: https://doi.org/10.1002/chem.202102020
[2021] Cover Feature: Fine Tunable, Redox Active Octapalladium Chains Supported by Linear Tetraphosphines, Leading to Dynamically 1D Self‐Assembled Coordination Polymers (Chem. Eur. J. 47/2021)
DOI: https://doi.org/10.1002/chem.202102416

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AI 要約（直近 5 年の研究成果）

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研究成果（61 件）

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